methyl 2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate hydrochloride

• ChemBase ID: 130935
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: COC(=O)C(Cc1cnc[nH]1)NCc1ccccc1.Cl
• Canonical SMILES: COC(=O)C(Cc1cnc[nH]1)NCc1ccccc1.Cl
• InChI: InChI=1S/C14H17N3O2.ClH/c1-19-14(18)13(7-12-9-15-10-17-12)16-8-11-5-3-2-4-6-11;/h2-6,9-10,13,16H,7-8H2,1H3,(H,15,17);1H
• InChIKey: PZLZDRWQRDAICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzylamino)-3-(1H-imidazol-5-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 2-(benzylamino)-3-(3H-imidazol-4-yl)propanoate hydrochloride
• Synonyms: Nα-Benzyl-L-histidine methyl ester dihydrochloride

Database IDs

• CAS Number: 102029-99-2
• MDL Number: MFCD00167636
• PubChem SID: 162225213
• PubChem CID: 45157704

CALCULATED PROPERTIES

• Acid pKa: 12.920363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09873635
• LogD (pH = 7.4): 0.8770918
• Log P: 0.95339227
• Molar Refractivity: 72.2153 cm^3
• Polarizability: 28.23127 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3