ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride

• ChemBase ID: 811069
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: Cl.NC(Cc1[nH]cnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Cc1cnc[nH]1)N.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-2-13-8(12)7(9)3-6-4-10-5-11-6;/h4-5,7H,2-3,9H2,1H3,(H,10,11);1H
• InChIKey: RTJYPVRGNJNPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-(3H-imidazol-4-yl)propanoate hydrochloride
• Synonyms: 1-ETHOXYCARBONYL-2-(3H-IMIDAZOL-4-YL)-ETHYLAMINE HCL

Database IDs

• CAS Number: 211491-78-0

CALCULATED PROPERTIES

• Acid pKa: 12.920543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7157533
• LogD (pH = 7.4): -1.0367744
• Log P: -0.8468533
• Molar Refractivity: 47.5767 cm^3
• Polarizability: 18.670116 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%