2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride

• ChemBase ID: 273138
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: n1c[nH]c(CC(C(=O)O)N)c1.Cl
• Canonical SMILES: NC(C(=O)O)Cc1cnc[nH]1.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H
• InChIKey: QZNNVYOVQUKYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride
• IUPAC Traditional name: histidine hydrochloride
• Synonyms: 2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD00064555
• PubChem SID: 164329048
• PubChem CID: 14259267

CALCULATED PROPERTIES

• Acid pKa: 1.8499727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1150556
• LogD (pH = 7.4): -3.6406806
• Log P: -3.6160226
• Molar Refractivity: 38.059 cm^3
• Polarizability: 14.774432 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%