ethyl 4-amino-2-(aminomethyl)pyrimidine-5-carboxylate hydrochloride

• ChemBase ID: 815553
• Molecular Formular: C8H13ClN4O2
• Molecular Mass: 232.66742
• Monoisotopic Mass: 232.07270336
• SMILES: Cl.c1(c(nc(nc1)CN)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)CN.Cl
• InChI: InChI=1S/C8H12N4O2.ClH/c1-2-14-8(13)5-4-11-6(3-9)12-7(5)10;/h4H,2-3,9H2,1H3,(H2,10,11,12);1H
• InChIKey: LKMIQRFPCLBUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(aminomethyl)pyrimidine-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-amino-2-(aminomethyl)pyrimidine-5-carboxylate hydrochloride
• Synonyms: ethyl 4-amino-2-(aminomethyl)pyrimidine-5-carboxylate hydrochloride

Database IDs

• CAS Number: 1196147-29-1

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.389526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5902834
• LogD (pH = 7.4): 0.08913911
• Log P: 0.5461451
• Molar Refractivity: 52.4942 cm^3
• Polarizability: 19.361343 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%