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

• ChemBase ID: 11413
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1cn(c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C10H10N2O2/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2,(H,13,14)
• InChIKey: XKGRXBQGCQJOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14840-18-7
• MDL Number: MFCD00817167; MFCD05884661
• PubChem SID: 160974720
• PubChem CID: 748256

CALCULATED PROPERTIES

• Acid pKa: 4.3754606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05672369
• LogD (pH = 7.4): -1.4234816
• Log P: 0.20058881
• Molar Refractivity: 50.6492 cm^3
• Polarizability: 20.674105 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Partition Coefficient: 2.365
• Hydrophobicity(logP): 1.19

Safety Information

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

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl