2,4,7-trichloropyrido[2,3-d]pyrimidine

• ChemBase ID: 64755
• Molecular Formular: C7H2Cl3N3
• Molecular Mass: 234.46988
• Monoisotopic Mass: 232.93143012
• SMILES: c1(ccc2c(n1)nc(nc2Cl)Cl)Cl
• Canonical SMILES: Clc1ccc2c(n1)nc(nc2Cl)Cl
• InChI: InChI=1S/C7H2Cl3N3/c8-4-2-1-3-5(9)12-7(10)13-6(3)11-4/h1-2H
• InChIKey: DNFDLCRLLQVUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trichloropyrido[2,3-d]pyrimidine
• IUPAC Traditional name: 2,4,7-trichloropyrido[2,3-d]pyrimidine
• Synonyms: 2,4,7-Trichloropyrido[2,3-d]pyrimidine

Database IDs

• CAS Number: 938443-20-0
• MDL Number: MFCD11109463
• PubChem SID: 162030494
• PubChem CID: 37819133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0893886
• LogD (pH = 7.4): 3.0893886
• Log P: 3.0893886
• Molar Refractivity: 55.4472 cm^3
• Polarizability: 20.50289 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%