methyl 2,5,6-trichloropyrimidine-4-carboxylate

• ChemBase ID: 43306
• Molecular Formular: C6H3Cl3N2O2
• Molecular Mass: 241.45922
• Monoisotopic Mass: 239.92601039
• SMILES: c1(c(c(nc(n1)Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C6H3Cl3N2O2/c1-13-5(12)3-2(7)4(8)11-6(9)10-3/h1H3
• InChIKey: TVFOOGACHSHHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5,6-trichloropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2,5,6-trichloropyrimidine-4-carboxylate
• Synonyms: Methyl 2,5,6-trichloro-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 89284-85-5
• MDL Number: MFCD12025876
• PubChem SID: 162048069
• PubChem CID: 248061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5758796
• LogD (pH = 7.4): 2.5758796
• Log P: 2.5758796
• Molar Refractivity: 50.5451 cm^3
• Polarizability: 19.203373 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 49 °C; 46-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%