ethyl 2-(aminomethyl)-6-chloropyrimidine-4-carboxylate hydrochloride

• ChemBase ID: 815555
• Molecular Formular: C8H11Cl2N3O2
• Molecular Mass: 252.09784
• Monoisotopic Mass: 251.02283197
• SMILES: Cl.c1c(nc(nc1Cl)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)nc(n1)CN.Cl
• InChI: InChI=1S/C8H10ClN3O2.ClH/c1-2-14-8(13)5-3-6(9)12-7(4-10)11-5;/h3H,2,4,10H2,1H3;1H
• InChIKey: IMAVYGDRJFJPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)-6-chloropyrimidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(aminomethyl)-6-chloropyrimidine-4-carboxylate hydrochloride
• Synonyms: ethyl 2-(aminomethyl)-6-chloropyrimidine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 1196153-17-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2223352
• LogD (pH = 7.4): 0.45153034
• Log P: 0.8951839
• Molar Refractivity: 52.9744 cm^3
• Polarizability: 20.209822 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%