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

• ChemBase ID: 815554
• Molecular Formular: C8H11Cl2N3O2
• Molecular Mass: 252.09784
• Monoisotopic Mass: 251.02283197
• SMILES: Cl.c1(c(nc(nc1)CN)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)CN.Cl
• InChI: InChI=1S/C8H10ClN3O2.ClH/c1-2-14-8(13)5-4-11-6(3-10)12-7(5)9;/h4H,2-3,10H2,1H3;1H
• InChIKey: AVOAVKBECPYIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196145-23-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2049608
• LogD (pH = 7.4): 0.4675508
• Log P: 0.9080708
• Molar Refractivity: 53.3464 cm^3
• Polarizability: 20.221363 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%