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

• ChemBase ID: 30452
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: n1(cnc2c1cccc2)C(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(n1cnc2c1cccc2)C.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12;/h2-7H,1H3,(H,13,14);1H
• InChIKey: AMZUAAZMVMIKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08144050
• PubChem SID: 160993759
• PubChem CID: 18560661

CALCULATED PROPERTIES

• Acid pKa: 3.9908705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27050433
• LogD (pH = 7.4): -1.2042215
• Log P: 0.42770222
• Molar Refractivity: 50.4437 cm^3
• Polarizability: 20.673595 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.272

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%