(3-Benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
Basic information
- CAS
40783-87-7- Standard SMILES
N=c1n(CC(=O)O)c2ccccc2n1Cc1ccccc1- InChIKey
GIDZNHVCAQXMGZ-UHFFFAOYSA-N- Molecular formula
- C16H15N3O2
- Average molar mass
- 281.31 g/mol
- Monoisotopic mass
- 281.11642673
Names & identifiers
- Preferred name
- (3-Benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
- IUPAC
- 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
- English name
- (3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid
- Molecular formula
- C16H15N3O2
- Molecular weight
- 281.31
Names & synonyms
40783-87-7(3-benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acidDTXSID30354745RefChem:207526DTXCID00305805(3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid2-(3-Benzyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetic acid2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid2-(3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acidOprea1_398481Oprea1_484089SCHEMBL4103262
Show more names
1H-Benzimidazole-1-acetic acid, 2,3-dihydro-2-imino-3-(phenylmethyl)-
HMS1680G08STK021695AKOS000300093ST089573CS-03323911-benzyl-2-imino-3-carboxymethylbenzimidazolineAE-848/372410132-(3-benzyl-2-imino-benzimidazol-1-yl)acetic acid
Database identifiers
- CAS
40783-87-7- PubChem CID
- 780937
- DTXSID
DTXSID30354745- Nikkaji
- J512.110H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Boiling point
- 481.8 · 481.8±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 2.98 · 2.98±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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