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

• ChemBase ID: 132707
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: CC(Cc1cnc[nH]1)(C(=O)O)N.Cl
• Canonical SMILES: CC(C(=O)O)(Cc1cnc[nH]1)N.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-7(8,6(11)12)2-5-3-9-4-10-5;/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12);1H
• InChIKey: AABZGRFLFXCQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(3H-imidazol-4-yl)-2-methylpropanoic acid hydrochloride
• Synonyms: α-Methyl-DL-histidine dihydrochloride

Database IDs

• CAS Number: 32381-18-3
• MDL Number: MFCD00038997
• PubChem SID: 24897276; 162226984
• PubChem CID: 16219696

CALCULATED PROPERTIES

• Acid pKa: 1.9419742
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.684341
• LogD (pH = 7.4): -3.2158613
• Log P: -3.1870131
• Molar Refractivity: 42.7723 cm^3
• Polarizability: 16.598566 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter