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

• ChemBase ID: 14725
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: GFTPLFVZKMIYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)acetic acid
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylacetic acid
• Synonyms: 2-(1H-benzo[d]imidazol-2-yl)acetic acid; 1H-benzimidazol-2-ylacetic acid; (1H-Benzoimidazol-2-yl)-acetic acid

Database IDs

• CAS Number: 13570-08-6
• MDL Number: MFCD01102656
• PubChem SID: 160978032
• PubChem CID: 26117

CALCULATED PROPERTIES

• Acid pKa: 3.9394662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15202406
• LogD (pH = 7.4): -1.6588951
• Log P: 0.03338834
• Molar Refractivity: 45.7533 cm^3
• Polarizability: 18.831999 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%