6-chloro-3H,4H-pyrido[3,2-d]pyrimidin-4-one

• ChemBase ID: 64953
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: [nH]1cnc2c(c1=O)nc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(n1)c(=O)[nH]cn2
• InChI: InChI=1S/C7H4ClN3O/c8-5-2-1-4-6(11-5)7(12)10-3-9-4/h1-3H,(H,9,10,12)
• InChIKey: YAALXPGJSHTRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3H,4H-pyrido[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 6-chloro-3H-pyrido[3,2-d]pyrimidin-4-one
• Synonyms: 6-Chloropyrido[3,2-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 171178-33-9
• MDL Number: MFCD11846203
• PubChem SID: 162030692
• PubChem CID: 10654997

CALCULATED PROPERTIES

• Acid pKa: 9.2658615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7170015
• LogD (pH = 7.4): 0.7119715
• Log P: 0.71714157
• Molar Refractivity: 46.2366 cm^3
• Polarizability: 16.133953 Å^3
• Polar Surface Area: 54.35 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+%