methyl 2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride

• ChemBase ID: 251269
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: n1c(CC(C(=O)OC)N)c[nH]c1.Cl.Cl
• Canonical SMILES: COC(=O)C(Cc1nc[nH]c1)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
• InChIKey: DWAYENIPKPKKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl 2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride
• Synonyms: methyl 2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride

Database IDs

• MDL Number: MFCD00078129
• PubChem SID: 164307179
• PubChem CID: 12658396

CALCULATED PROPERTIES

• Acid pKa: 13.091594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6195416
• LogD (pH = 7.4): -1.0021756
• Log P: -0.8651375
• Molar Refractivity: 42.2624 cm^3
• Polarizability: 16.839987 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%