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

• ChemBase ID: 102187
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: Cl.Cl.CC(N)(Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1nc[nH]c1)(N)C.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-7(8,6(11)12)2-5-3-9-4-10-5;;/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12);2*1H
• InChIKey: YWVHQKZLHBDZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-4-yl)-2-methylpropanoic acid dihydrochloride
• IUPAC Traditional name: 2-amino-3-(1H-imidazol-4-yl)-2-methylpropanoic acid dihydrochloride
• Synonyms: α-METHYL-DL-HISTIDINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 32381-18-3
• PubChem SID: 162088970
• PubChem CID: 44134823

CALCULATED PROPERTIES

• Acid pKa: 1.9444921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4204953
• LogD (pH = 7.4): -2.8602977
• Log P: -2.8545568
• Molar Refractivity: 42.2066 cm^3
• Polarizability: 16.598597 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02100512

Dihydrochloride
Histidine decarboxylase inhibitor

REFERENCES

• Robinson and Stepherd, J.C.S. , 5038 (1961).