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

• ChemBase ID: 815552
• Molecular Formular: C8H12ClN3O2
• Molecular Mass: 217.65278
• Monoisotopic Mass: 217.06180432
• SMILES: Cl.c1c(nc(nc1)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccnc(n1)CN.Cl
• InChI: InChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)6-3-4-10-7(5-9)11-6;/h3-4H,2,5,9H2,1H3;1H
• InChIKey: LWSGOTHRZFEITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196146-89-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0997667
• LogD (pH = 7.4): -0.42009836
• Log P: 0.03759606
• Molar Refractivity: 47.1083 cm^3
• Polarizability: 18.209116 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%