ethyl 4-amino-2-chloropyrimidine-5-carboxylate

• ChemBase ID: 70258
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: c1(nc(c(cn1)C(=O)OCC)N)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)Cl
• InChI: InChI=1S/C7H8ClN3O2/c1-2-13-6(12)4-3-10-7(8)11-5(4)9/h3H,2H2,1H3,(H2,9,10,11)
• InChIKey: FZRLBTIPZJXREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-chloropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-chloropyrimidine-5-carboxylate
• Synonyms: Ethyl 4-amino-2-chloropyrimidine-5-carboxylate

Database IDs

• CAS Number: 71406-78-5
• MDL Number: MFCD09860847
• PubChem SID: 162035981
• PubChem CID: 20284979

CALCULATED PROPERTIES

• Acid pKa: 17.130266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7340815
• LogD (pH = 7.4): 1.734102
• Log P: 1.7341022
• Molar Refractivity: 50.0087 cm^3
• Polarizability: 18.087543 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%