Oxatomide monohydrate
Also known as 2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-, monohydrate, 2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-, hydrate (1:1), 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol- 2-one
Key facts
What buyers check first
- CAS number
- 144671-97-6
- Formula
- C27H32N4O2
- Molar mass
- 444.58 g/mol
- EC number
- 689-147-5
- HS code
- 293359
- Category
- Screening compounds
What is Oxatomide monohydrate?
Plain description, key identifiers and synonyms
Oxatomide monohydrate is a chemical substance with the molecular formula C27H32N4O2 and a molar mass of 444.58 g/mol. Its CAS registry number is 144671-97-6. The IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one, hydrate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one, hydrate
- CAS number
- 144671-97-6
- EC number
- 689-147-5
- Molecular formula
- C27H32N4O2
- UNII
- AH84KRJ5KM
- InChIKey
- WUVRHFANMRXNRX-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H30N4O.H2O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;/h1-8,10-15,26H,9,16-21H2,(H,28,32);1H2
- SMILES (canonical and isomeric)
- C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5.O
Synonyms
- 2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-, monohydrate
- 2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-, hydrate (1:1)
- 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol- 2-one
- 1-{3-[4-(diphenylmethyl)-1-piperazinyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one hydrate
- 1{3-[4-(diphenylmethyl)-1-piperazinyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one hydrate
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 | 444.58 g/molcalc.Computed value |
|---|---|
| Exact mass | 444.2525 Dacalc.Computed value |
| LogP (octanol/water) | 3.3calc.Computed value |
| Topological polar surface area | 75.77 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 3calc.Computed value |
| Rotatable bonds | 7calc.Computed value |
| Heavy atoms | 33calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 4calc.Computed value |
| Fraction sp3 carbons | 0.3calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.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, O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1](/scaffold/BAINIUMDFURPJM-UHFFFAOYSA-N/structure.svg)
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
5 rings, 32 atoms, the Oxatomide ring system.
4 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H302Harmful if swallowed.
Precautionary statements (5)
- P264Wash skin thoroughly after handling.
- P270Do not eat, drink or smoke when using this product.
- P301 + P317If swallowed: Get medical help.
- P330Rinse mouth.
- P501Dispose of contents and container in accordance with local regulations.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Full safety data and first aidOxatomide monohydrate suppliers
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Oxatomide monohydrate price
Indicative price range per kg from live supplier offers
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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 Oxatomide monohydrate is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Oxatomide monohydrate 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
Same formula isomers
Different compounds that share this molecular formula
![5-[1-(Cyclohexylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]benzimidazol-2-yl]-3-methyl-1,2-benzoxazole chemical structure, C27H32N4O2, CAS 2226534-49-0](/s/JYCNBHVRGVCHIQ-SFHVURJKSA-N.svg)
![2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-3-yl}-N-ethyl-N-(3-methylphenyl)acetamide chemical structure, C27H32N4O2, CAS 1251707-59-1](/s/DWMLBDLWZBQJTQ-UHFFFAOYSA-N.svg)
![2-(6-Benzyl-2-methyl-4-oxo-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3(4H)-yl)-N-(4-phenylbutan-2-yl)acetamide chemical structure, C27H32N4O2, CAS 1243032-59-8](/s/WLUAERNNQMKRGE-UHFFFAOYSA-N.svg)
![2-{6-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-3-yl}-N-(4-butylphenyl)acetamide chemical structure, C27H32N4O2, CAS 1243064-28-9](/s/MXHPHFBMQPTWPG-UHFFFAOYSA-N.svg)
![1-(4-Ethylphenyl)-4-{1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one chemical structure, C27H32N4O2, CAS 942864-10-0](/s/PJGLKVBCEXSJGP-UHFFFAOYSA-N.svg)
![1-(4-Butylphenyl)-4-(1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one chemical structure, C27H32N4O2, CAS 943101-59-5](/s/GTXMUDYDALMGMQ-UHFFFAOYSA-N.svg)
![4-{1-[2-(Azepan-1-yl)-2-oxoethyl]-1H-1,3-benzodiazol-2-yl}-1-(2,6-dimethylphenyl)pyrrolidin-2-one chemical structure, C27H32N4O2, CAS 915188-58-8](/s/RUDYBEAVSGOTBV-UHFFFAOYSA-N.svg)
![N-[3-(4-Benzylpiperidin-1-yl)-3-oxopropyl]-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide chemical structure, C27H32N4O2, CAS 1010913-86-6](/s/GGXROBQMAKIXEJ-UHFFFAOYSA-N.svg)
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Guides for buyers
Practical guides that help when you source, ship or handle Oxatomide monohydrate
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, SafetyGHS pictograms, signal words and hazard statements explainedA practical guide to the nine GHS pictograms, the signal words Danger and Warning, H and P statements, and how to read a chemical label in seconds.Read
- 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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