3-(6-methoxy-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride

• ChemBase ID: 30414
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCC(=O)O.Cl
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCC(=O)O.Cl
• InChI: InChI=1S/C11H12N2O3.ClH/c1-16-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15;/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15);1H
• InChIKey: AMHLFPMQPSRYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-1H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(5-methoxy-3H-1,3-benzodiazol-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(6-Methoxy-1H-benzoimidazol-2-yl)-propionic acid hydrochloride

Database IDs

• CAS Number: 1185299-60-8
• MDL Number: MFCD11506444
• PubChem SID: 160993721
• PubChem CID: 46736399

CALCULATED PROPERTIES

• Acid pKa: 3.877498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58262104
• LogD (pH = 7.4): -1.9426266
• Log P: -0.4484692
• Molar Refractivity: 56.7657 cm^3
• Polarizability: 23.196472 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false