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

• ChemBase ID: 112987
• Molecular Formular: C6H5Cl2N3O2
• Molecular Mass: 222.0288
• Monoisotopic Mass: 220.97588178
• SMILES: c1(c(c(nc(n1)Cl)N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)nc(c1Cl)N
• InChI: InChI=1S/C6H5Cl2N3O2/c1-13-5(12)3-2(7)4(9)11-6(8)10-3/h1H3,(H2,9,10,11)
• InChIKey: YEUYMEGMXJWEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 502142-81-6
• PubChem SID: 162098289
• PubChem CID: 312630

CALCULATED PROPERTIES

• Acid pKa: 17.645426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.517189
• LogD (pH = 7.4): 1.5171894
• Log P: 1.5171894
• Molar Refractivity: 49.6929 cm^3
• Polarizability: 18.301676 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C

Product Information

• Purity: >97%