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

• ChemBase ID: 277057
• Molecular Formular: C13H19Cl2N3O2
• Molecular Mass: 320.21486
• Monoisotopic Mass: 319.08543222
• SMILES: n1(cnc2c1cccc2)CC(C(=O)O)NCCC.Cl.Cl
• Canonical SMILES: CCCNC(C(=O)O)Cn1cnc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C13H17N3O2.2ClH/c1-2-7-14-11(13(17)18)8-16-9-15-10-5-3-4-6-12(10)16;;/h3-6,9,11,14H,2,7-8H2,1H3,(H,17,18);2*1H
• InChIKey: KNISFRAONFMSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686305
• PubChem SID: 164332967
• PubChem CID: 53607842

CALCULATED PROPERTIES

• Acid pKa: 1.9488593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99947715
• LogD (pH = 7.4): -0.78752106
• Log P: -0.78667945
• Molar Refractivity: 67.6921 cm^3
• Polarizability: 27.727991 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.677

Product Information

• Purity: 95%