Orb3236820
Key facts
What buyers check first
- CAS number
- 3051815-40-5
- Formula
- C21H21Cl2N3O3
- Molar mass
- 434.32 g/mol
- HS code
- 293399
- Category
- Screening compounds
What is Orb3236820?
Plain description, key identifiers and synonyms
Orb3236820 is a chemical substance with the molecular formula C21H21Cl2N3O3 and a molar mass of 434.32 g/mol. Its CAS registry number is 3051815-40-5. The IUPAC name is methyl (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate, hydrochloride.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- methyl (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate, hydrochloride
- CAS number
- 3051815-40-5
- Molecular formula
- C21H21Cl2N3O3
- InChIKey
- IQFFTGVKFFVTOS-XLCHORMMSA-N
- InChI
- InChI=1S/C21H20ClN3O3.ClH/c1-28-21(27)17-10-15-14-4-2-3-5-16(14)24-19(15)20(25(17)18(26)11-22)12-6-8-13(23)9-7-12;/h2-9,17,20,24H,10-11,23H2,1H3;1H/t17-,20+;/m1./s1
- Canonical SMILES
- COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(N)cc2)N1C(=O)CCl.Cl
- Isomeric SMILES
- COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)N)NC4=CC=CC=C24.Cl
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 434.32 g/molcalc.Computed value |
|---|---|
| Exact mass | 433.096 Dacalc.Computed value |
| LogP (octanol/water) | 3.43calc.Computed value |
| Topological polar surface area | 88.42 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 4calc.Computed value |
| Rotatable bonds | 3calc.Computed value |
| Heavy atoms | 29calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.24calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 2calc.Computed value |
| Components | 2calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, c1ccc(C2NCCc3c2[nH]c2ccccc32)cc1](/scaffold/INERHEQVAVQJBO-UHFFFAOYSA-N/structure.svg)
c1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
4 rings, 19 atoms, the 1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline ring system.
211 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Orb3236820 suppliers
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Post one free request and suppliers who make or trade Orb3236820 can send you quotes. Your contact details stay private until you accept a quote.
Orb3236820 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Orb3236820 is traded under.
Heterocyclic compounds with nitrogen hetero-atom(s) only, other
- Slovenia31.7%
- Italy24.2%
- United States5.0%
* Partner reported figures, a lower bound.
The HS code shown for Orb3236820 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
![Methyl (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate chemical structure, C21H20ClN3O3, CAS 3051815-39-2](/s/MILRUPZPRGKLNY-XLIONFOSSA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![(1R,3R)-Methyl 2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1-[4-(methoxycarbonyl)phenyl]-1H-pyrido[3,4-b]indole-3-carboxylate chemical structure, C23H21ClN2O5, CAS 1219810-15-7](/s/TXJZRSRTYPUYRW-WIYYLYMNSA-N.svg)
![Methyl 2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate chemical structure, C23H21ClN2O5, CAS 1096688-93-5](/s/TXJZRSRTYPUYRW-UHFFFAOYSA-N.svg)
![Methyl (1R,3R)-2-(2-chloroacetyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate chemical structure, C22H21ClN2O4, CAS 629652-47-7](/s/OVIYQPRIMZNGHW-WIYYLYMNSA-N.svg)
![Methyl (3S)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate chemical structure, C23H21ClN2O5, CAS 957043-70-8](/s/TXJZRSRTYPUYRW-YMXDCFFPSA-N.svg)
![Methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methylsulfonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate chemical structure, C22H21ClN2O5S, CAS 2920221-53-8](/s/GONRCSSWFFDKDJ-NQIIRXRSSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![1-(3,4-Dichlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione chemical structure, C21H21Cl2N3O3, CAS 499211-01-7](/s/AJICKGVVUBXOLC-UHFFFAOYSA-N.svg)
![1-(3,4-Dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione chemical structure, C21H21Cl2N3O3, CAS 331759-52-5](/s/JGVLHJCSWJPRDY-UHFFFAOYSA-N.svg)
![1-(3,5-Dichlorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione chemical structure, C21H21Cl2N3O3, CAS 333398-90-6](/s/WAJCJOMNXLKYIN-UHFFFAOYSA-N.svg)
![[7-(2-Chloro-ethoxy)-6-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine Hydrochloride chemical structure, C21H21Cl2N3O3, CAS 183320-19-6](/s/GBQJODHTQRFZEL-UHFFFAOYSA-N.svg)
![1-(3,5-Dichlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione chemical structure, C21H21Cl2N3O3, CAS 361995-92-8](/s/HAWKRZWJKPNCEA-UHFFFAOYSA-N.svg)
![2-(2,4-Dichlorophenoxy)-N-(furan-2-ylmethyl)-N-((1-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)methyl)acetamide chemical structure, C21H21Cl2N3O3, CAS 1795443-05-8](/s/WXTRKHBWKXMRDE-UHFFFAOYSA-N.svg)
![4-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2-methylbutan-2-yl)-1H-pyrrole-2-carboxamide chemical structure, C21H21Cl2N3O3, CAS 478064-56-1](/s/LZINYDLJPHHBTR-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Orb3236820, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Orb3236820
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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