2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid hydrochloride

• ChemBase ID: 14573
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: n1(c2c(nc1C(C)C)cccc2)C(C(=O)O)C.Cl
• Canonical SMILES: CC(n1c(nc2c1cccc2)C(C)C)C(=O)O.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-8(2)12-14-10-6-4-5-7-11(10)15(12)9(3)13(16)17;/h4-9H,1-3H3,(H,16,17);1H
• InChIKey: BMZAQLYJCKPVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid hydrochloride
• IUPAC Traditional name: 2-(2-isopropyl-1,3-benzodiazol-1-yl)propanoic acid hydrochloride
• Synonyms: 2-(2-Isopropyl-benzoimidazol-1-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06800864
• PubChem SID: 160977880
• PubChem CID: 45074883

CALCULATED PROPERTIES

• Acid pKa: 4.208381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4187856
• LogD (pH = 7.4): 0.14104041
• Log P: 1.5014651
• Molar Refractivity: 64.0858 cm^3
• Polarizability: 26.120853 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