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

• ChemBase ID: 113688
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(cnc2c1cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C10H10N2O2/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12/h2-7H,1H3,(H,13,14)
• InChIKey: KPWHLUYPAQJXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 157198-79-3
• MDL Number: MFCD08144050; MFCD02283281
• PubChem SID: 162098766
• PubChem CID: 3155311

CALCULATED PROPERTIES

• Acid pKa: 3.9908705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27050433
• LogD (pH = 7.4): -1.2042215
• Log P: 0.42770222
• Molar Refractivity: 50.4437 cm^3
• Polarizability: 20.673595 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.739
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl