2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride

• ChemBase ID: 275400
• Molecular Formular: C6H11Cl2N3O2
• Molecular Mass: 228.07644
• Monoisotopic Mass: 227.02283197
• SMILES: n1c(CC(C(=O)O)N)c[nH]c1.Cl.Cl
• Canonical SMILES: NC(C(=O)O)Cc1nc[nH]c1.Cl.Cl
• InChI: InChI=1S/C6H9N3O2.2ClH/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2*1H
• InChIKey: XEJCDBUNISUVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: histidin dihydrochloride
• Synonyms: 2-amino-3-(1H-imidazol-4-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD00035203
• PubChem SID: 164331310
• PubChem CID: 9859387

CALCULATED PROPERTIES

• Acid pKa: 1.8547646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.85503
• LogD (pH = 7.4): -3.2925096
• Log P: -3.293445
• Molar Refractivity: 37.4933 cm^3
• Polarizability: 14.774462 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.727

Product Information

• Purity: 95%