methyl 2,6-dichloropyrimidine-4-carboxylate

• ChemBase ID: 10090
• Molecular Formular: C6H4Cl2N2O2
• Molecular Mass: 207.01416
• Monoisotopic Mass: 205.96498274
• SMILES: c1c(nc(nc1Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C6H4Cl2N2O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3
• InChIKey: DQNQNLWKAGZNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dichloropyrimidine-4-carboxylate
• Synonyms: Methyl 2,4-dichloropyrimidine-6-carboxylate; 2,4-Dichloro-6-(methoxycarbonyl)pyrimidine; Methyl 2,4-dichloropyrimidine-6-carboxylate 99%

Database IDs

• CAS Number: 6299-85-0
• MDL Number: MFCD01941317
• PubChem SID: 160973397
• PubChem CID: 239689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9718349
• LogD (pH = 7.4): 1.9718349
• Log P: 1.9718349
• Molar Refractivity: 45.7403 cm^3
• Polarizability: 17.148602 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: Irritant; IRRITANT, AVOID SKIN CONTACT
• TSCA Listed: false

Product Information

• Purity: 97%