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

• ChemBase ID: 119946
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: n1c(C[C@H](C(=O)OC)N)c[nH]c1.Cl.Cl
• Canonical SMILES: COC(=O)[C@@H](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/t6-;;/m1../s1
• InChIKey: DWAYENIPKPKKMV-QYCVXMPOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108038
• PubChem CID: 12658398

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

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds