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

• ChemBase ID: 10892
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1(cnc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6H,5H2,(H,12,13)
• InChIKey: AFHSZBKDUTWXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: 1,3-benzodiazol-1-ylacetic acid
• Synonyms: Benzoimidazol-1-yl-acetic acid hydrochloride; 2-(1H-1,3-benzodiazol-1-yl)acetic acid; 1H-benzimidazol-1-ylacetic acid; 2-(1H-benzimidazol-1-yl)acetic acid; (1H-Benzimidazol-1-yl)acetic acid; Benzoimidazol-1-ylacetic acid; Benzoimidazol-1-yl-acetic acid

Database IDs

• CAS Number: 40332-16-9
• MDL Number: MFCD00956879; MFCD08163106
• PubChem SID: 160974199
• PubChem CID: 805645

CALCULATED PROPERTIES

• Acid pKa: 3.9468915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30802843
• LogD (pH = 7.4): -1.7699715
• Log P: -0.15577783
• Molar Refractivity: 45.9498 cm^3
• Polarizability: 18.832476 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Partition Coefficient: 2.277
• Hydrophobicity(logP): 0.963

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 90%; 95%; 95+%; 98%
• Salt Data: HCl