4,6-dichloropyrido[3,2-d]pyrimidine

• ChemBase ID: 64954
• Molecular Formular: C7H3Cl2N3
• Molecular Mass: 200.02482
• Monoisotopic Mass: 198.97040247
• SMILES: n1cnc2c(c1Cl)nc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(n1)c(Cl)ncn2
• InChI: InChI=1S/C7H3Cl2N3/c8-5-2-1-4-6(12-5)7(9)11-3-10-4/h1-3H
• InChIKey: FCNJEINFWXOLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyrido[3,2-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloropyrido[3,2-d]pyrimidine
• Synonyms: 4,6-Dichloropyrido[3,2-d]pyrimidine

Database IDs

• CAS Number: 175358-02-8
• MDL Number: MFCD11846204
• PubChem SID: 162030693
• PubChem CID: 10584165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2415552
• LogD (pH = 7.4): 2.2416825
• Log P: 2.2416842
• Molar Refractivity: 48.0038 cm^3
• Polarizability: 19.080965 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%