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

• ChemBase ID: 815559
• Molecular Formular: C8H12ClN3O2
• Molecular Mass: 217.65278
• Monoisotopic Mass: 217.06180432
• SMILES: Cl.c1(cnc(nc1)CN)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)CN.Cl
• InChI: InChI=1S/C8H11N3O2.ClH/c1-2-13-8(12)6-4-10-7(3-9)11-5-6;/h4-5H,2-3,9H2,1H3;1H
• InChIKey: OUPKDIJINPOOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-26-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0771487
• LogD (pH = 7.4): -0.40028825
• Log P: 0.050482955
• Molar Refractivity: 47.4803 cm^3
• Polarizability: 18.204025 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%