ethyl 2-(aminomethyl)-4-hydroxypyrimidine-5-carboxylate hydrochloride

• ChemBase ID: 815558
• Molecular Formular: C8H12ClN3O3
• Molecular Mass: 233.65218
• Monoisotopic Mass: 233.05671894
• SMILES: Cl.c1(c(nc(nc1)CN)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1O)CN.Cl
• InChI: InChI=1S/C8H11N3O3.ClH/c1-2-14-8(13)5-4-10-6(3-9)11-7(5)12;/h4H,2-3,9H2,1H3,(H,10,11,12);1H
• InChIKey: MEIHCOXFHXNIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-22-9

CALCULATED PROPERTIES

• Acid pKa: 12.146046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7797829
• LogD (pH = 7.4): 0.7700929
• Log P: 1.0474075
• Molar Refractivity: 49.7747 cm^3
• Polarizability: 18.86299 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%