ethyl 2-(2-aminoethyl)-4-chloropyrimidine-5-carboxylate

• ChemBase ID: 803857
• Molecular Formular: C9H12ClN3O2
• Molecular Mass: 229.66348
• Monoisotopic Mass: 229.06180432
• SMILES: C(Cc1nc(c(cn1)C(=O)OCC)Cl)N
• Canonical SMILES: NCCc1ncc(c(n1)Cl)C(=O)OCC
• InChI: InChI=1S/C9H12ClN3O2/c1-2-15-9(14)6-5-12-7(3-4-11)13-8(6)10/h5H,2-4,11H2,1H3
• InChIKey: COPRSZJXTZMFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-aminoethyl)-4-chloropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(2-aminoethyl)-4-chloropyrimidine-5-carboxylate
• Synonyms: 2-[4-CHLORO-5-(ETHOXYCARBONYL)PYRIMIDIN-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.022229
• LogD (pH = 7.4): -0.8246427
• Log P: 1.0988512
• Molar Refractivity: 58.0458 cm^3
• Polarizability: 21.973827 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%