CT229P6Cpe
Also known as Benzeneacetic acid, 4-[[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino]methyl]-, rel-, 4-[[[(1R,2R)-2-[Bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino]methyl]benzeneacetic acid, 4-[[[2-[Bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino]methyl]benzeneacetic acid, (R,R)-
Key facts
What buyers check first
- Formula
- C21H28N2O8
- Molar mass
- 436.46 g/mol
- HS code
- 292249
- Category
- Builders and chelating agents
What is CT229P6Cpe?
Plain description, key identifiers and synonyms
CT229P6Cpe is a chemical substance with the molecular formula C21H28N2O8 and a molar mass of 436.46 g/mol. The IUPAC name is 2-[4-[[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 2-[4-[[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]phenyl]acetic acid
- Molecular formula
- C21H28N2O8
- UNII
- CT229P6CPE
- InChIKey
- FQBMKHIBABUMRV-IAGOWNOFSA-N
- InChI
- InChI=1S/C21H28N2O8/c24-18(25)9-14-5-7-15(8-6-14)10-22(11-19(26)27)16-3-1-2-4-17(16)23(12-20(28)29)13-21(30)31/h5-8,16-17H,1-4,9-13H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t16-,17-/m1/s1
- Canonical SMILES
- O=C(O)Cc1ccc(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)cc1
- Isomeric SMILES
- C1CC[C@H]([C@@H](C1)N(CC2=CC=C(C=C2)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
Synonyms
- Benzeneacetic acid, 4-[[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino]methyl]-, rel-
- 4-[[[(1R,2R)-2-[Bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino]methyl]benzeneacetic acid
- 4-[[[2-[Bis(carboxymethyl)amino]cyclohexyl](carboxymethyl)amino]methyl]benzeneacetic acid, (R,R)-
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 | 436.46 g/molcalc.Computed value |
|---|---|
| Exact mass | 436.1846 Dacalc.Computed value |
| LogP (octanol/water) | 0.98calc.Computed value |
| Topological polar surface area | 155.7 Ųcalc.Computed value |
| Hydrogen bond donors | 4calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 12calc.Computed value |
| Heavy atoms | 31calc.Computed value |
| Rings | 2calc.Computed value |
| Aromatic rings | 1calc.Computed value |
| Fraction sp3 carbons | 0.52calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 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
c1ccc(CNC2CCCCC2)cc1
2 rings, 14 atoms, the Benzenemethanamine, N-cyclohexyl- ring system.
712 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.
CT229P6Cpe suppliers
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CT229P6Cpe 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 CT229P6Cpe is traded under.
Amino-acids, other than those containing more than one kind of oxygen function, and…
- United States13.4%
- Germany11.1%
- Japan6.6%
* Partner reported figures, a lower bound.
The HS code shown for CT229P6Cpe 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
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Benzeneacetic acid, 4-[[[(1R,2R)-2-[bis[2-(1,1-dimethylethoxy)-2-oxoethyl]amino]cyclohexyl][2-(1,1-dimethylethoxy)-2-oxoethyl]amino]methyl]-, rel- chemical structure, C33H52N2O8, CAS 1919794-37-8](/s/HJDWMZSTYLFGAC-CLJLJLNGSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![N-(2-Methoxyphenyl)-2-({4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl}formamido)acetamide chemical structure, C21H28N2O8, CAS 1093684-05-9](/s/BODVAWUTDKJLSN-UHFFFAOYSA-N.svg)
Guides for buyers
Practical guides that help when you source, ship or handle CT229P6Cpe
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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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