4-chloropyrido[2,3-d]pyrimidine

• ChemBase ID: 63367
• Molecular Formular: C7H4ClN3
• Molecular Mass: 165.57976
• Monoisotopic Mass: 165.00937482
• SMILES: c12cccnc1ncnc2Cl
• Canonical SMILES: Clc1ncnc2c1cccn2
• InChI: InChI=1S/C7H4ClN3/c8-6-5-2-1-3-9-7(5)11-4-10-6/h1-4H
• InChIKey: HJBCFHXEOPQFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28732-79-8
• MDL Number: MFCD06254345
• PubChem SID: 162029106
• PubChem CID: 569039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3565938
• LogD (pH = 7.4): 1.3566163
• Log P: 1.3566165
• Molar Refractivity: 44.0825 cm^3
• Polarizability: 16.444607 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 0.717

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%