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

• ChemBase ID: 287176
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: O=C(O)[C@H](N)Cc1c[nH]cn1.Cl
• Canonical SMILES: N[C@@H](C(=O)O)Cc1c[nH]cn1.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/t5-;/m1./s1
• InChIKey: QZNNVYOVQUKYSC-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride
• IUPAC Traditional name: D-histidine hydrochloride
• Synonyms: (R)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 6341-24-8
• MDL Number: MFCD00012702
• PubChem SID: 180672707
• PubChem CID: 111194

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

Product Information

• Purity: 95+%