ethyl 5-amino-2,6-dichloropyrimidine-4-carboxylate

• ChemBase ID: 288831
• Molecular Formular: C7H7Cl2N3O2
• Molecular Mass: 236.05538
• Monoisotopic Mass: 234.99153184
• SMILES: CCOC(=O)c1c(N)c(Cl)nc(Cl)n1
• Canonical SMILES: CCOC(=O)c1nc(Cl)nc(c1N)Cl
• InChI: InChI=1S/C7H7Cl2N3O2/c1-2-14-6(13)4-3(10)5(8)12-7(9)11-4/h2,10H2,1H3
• InChIKey: CAUKXOUUXPKJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2,6-dichloropyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2,6-dichloropyrimidine-4-carboxylate
• Synonyms: Ethyl 5-amino-2,6-dichloropyrimidine-4-carboxylate

Database IDs

• CAS Number: 54368-62-6
• PubChem SID: 180674362
• PubChem CID: 70700302

CALCULATED PROPERTIES

• Acid pKa: 17.631914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1497169
• LogD (pH = 7.4): 2.1497169
• Log P: 2.1497169
• Molar Refractivity: 55.1893 cm^3
• Polarizability: 20.124813 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%