methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate dihydrochloride

• ChemBase ID: 796587
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1[nH]cnc1)N.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/m0../s1
• InChIKey: DWAYENIPKPKKMV-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(3H-imidazol-4-yl)propanoate dihydrochloride
• Synonyms: L-Histidine Methyl ester dihydrochloride

Database IDs

• CAS Number: 7389-87-9

CALCULATED PROPERTIES

• Acid pKa: 12.920543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0728703
• LogD (pH = 7.4): -1.3936663
• Log P: -1.2036612
• Molar Refractivity: 42.8281 cm^3
• Polarizability: 16.839956 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%