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

• ChemBase ID: 292530
• Molecular Formular: C6H5Cl2N3O2
• Molecular Mass: 222.0288
• Monoisotopic Mass: 220.97588178
• SMILES: COC(=O)c1c(N)c(Cl)nc(Cl)n1
• Canonical SMILES: COC(=O)c1nc(Cl)nc(c1N)Cl
• InChI: InChI=1S/C6H5Cl2N3O2/c1-13-5(12)3-2(9)4(7)11-6(8)10-3/h9H2,1H3
• InChIKey: ZYKZBDOQIWZNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2,6-dichloropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-2,6-dichloropyrimidine-4-carboxylate
• Synonyms: Methyl 5-amino-2,6-dichloropyrimidine-4-carboxylate

Database IDs

• CAS Number: 502184-51-2
• MDL Number: MFCD09475418
• PubChem SID: 180678061
• PubChem CID: 254405

CALCULATED PROPERTIES

• Acid pKa: 17.63633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.792909
• LogD (pH = 7.4): 1.792909
• Log P: 1.792909
• Molar Refractivity: 50.4407 cm^3
• Polarizability: 18.320965 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%