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

• ChemBase ID: 30700
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: n1cn(c2c1cccc2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCn1cnc2c1cccc2.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6H2,(H,13,14);1H
• InChIKey: DAVWSJSWUOVUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(1H-benzo[d]imidazol-1-yl)propanoic acid hydrochloride; 3-Benzoimidazol-1-yl-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD05884661
• PubChem SID: 160994007
• PubChem CID: 16807415

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl