2-(3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 11657
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(=N)n(c2c(n1Cc1ccccc1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=N)n(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)
• InChIKey: GIDZNHVCAQXMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (3-benzyl-2-imino-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid

Database IDs

• CAS Number: 40783-87-7
• MDL Number: MFCD01816012
• PubChem SID: 160974964
• PubChem CID: 780937

CALCULATED PROPERTIES

• Acid pKa: 3.450817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.755679
• LogD (pH = 7.4): 0.75216234
• Log P: 0.75768065
• Molar Refractivity: 91.6336 cm^3
• Polarizability: 30.06277 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false