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

• ChemBase ID: 246080
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c1(n(c2c(n1)cccc2)CCC(=O)O)C1CC1.Cl
• Canonical SMILES: OC(=O)CCn1c(nc2c1cccc2)C1CC1.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c16-12(17)7-8-15-11-4-2-1-3-10(11)14-13(15)9-5-6-9;/h1-4,9H,5-8H2,(H,16,17);1H
• InChIKey: ZXQCMITYYPKUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144219
• PubChem SID: 164301990
• PubChem CID: 71757880

CALCULATED PROPERTIES

• Acid pKa: 4.4518476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7246011
• LogD (pH = 7.4): -0.5827251
• Log P: 0.7963857
• Molar Refractivity: 62.4891 cm^3
• Polarizability: 25.390589 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%