methyl 6-amino-2-chloropyrimidine-4-carboxylate

• ChemBase ID: 53756
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: n1c(nc(cc1N)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(N)nc(n1)Cl
• InChI: InChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-4(8)10-6(7)9-3/h2H,1H3,(H2,8,9,10)
• InChIKey: DZPNGOOGJKXYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-2-chloropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-amino-2-chloropyrimidine-4-carboxylate
• Synonyms: Methyl 6-amino-2-chloropyrimidine-4-carboxylate

Database IDs

• MDL Number: MFCD14582103
• PubChem SID: 162058519
• PubChem CID: 53396493

CALCULATED PROPERTIES

• Acid pKa: 19.944374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.913143
• LogD (pH = 7.4): 0.91314465
• Log P: 0.91314465
• Molar Refractivity: 44.8881 cm^3
• Polarizability: 16.277248 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251 °C; 249-251°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%