methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate

• ChemBase ID: 45149
• Molecular Formular: C6H3Cl2IN2O2
• Molecular Mass: 332.91069
• Monoisotopic Mass: 331.86163071
• SMILES: c1(c(c(nc(n1)Cl)Cl)I)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)nc(c1I)Cl
• InChI: InChI=1S/C6H3Cl2IN2O2/c1-13-5(12)3-2(9)4(7)11-6(8)10-3/h1H3
• InChIKey: KECMJPAEJITPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
• Synonyms: Methyl 2,6-dichloro-5-iodo-4-pyrimidinecarboxylate

Database IDs

• CAS Number: 1136962-00-9
• MDL Number: MFCD12922698
• PubChem SID: 162049912
• PubChem CID: 45588386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9007795
• LogD (pH = 7.4): 2.9007795
• Log P: 2.9007795
• Molar Refractivity: 59.1028 cm^3
• Polarizability: 22.67341 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93 °C; 92-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%