4-chloropyrido[3,2-d]pyrimidine

• ChemBase ID: 63290
• Molecular Formular: C7H4ClN3
• Molecular Mass: 165.57976
• Monoisotopic Mass: 165.00937482
• SMILES: c1nc2c(ncnc2Cl)cc1
• Canonical SMILES: Clc1ncnc2c1nccc2
• InChI: InChI=1S/C7H4ClN3/c8-7-6-5(10-4-11-7)2-1-3-9-6/h1-4H
• InChIKey: PVTHTRIHQGKZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrido[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chloropyrido[3,2-d]pyrimidine
• Synonyms: 4-Chloropyrido[3,2-d]pyrimidine

Database IDs

• CAS Number: 51674-77-2
• MDL Number: MFCD10566748
• PubChem SID: 162029029
• PubChem CID: 13101639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4167618
• LogD (pH = 7.4): 1.4174534
• Log P: 1.4174623
• Molar Refractivity: 42.1377 cm^3
• Polarizability: 17.119719 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%; 95+%