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

• ChemBase ID: 68286
• Molecular Formular: C7H4ClN3O
• Molecular Mass: 181.57916
• Monoisotopic Mass: 181.00428944
• SMILES: c1nc2c(c(=O)[nH]1)cc(nc2)Cl
• Canonical SMILES: Clc1ncc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3H,(H,10,11,12)
• InChIKey: BBPUOYYUBFLNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 171178-47-5
• MDL Number: MFCD11044635
• PubChem SID: 162034018
• PubChem CID: 10749921

CALCULATED PROPERTIES

• Acid pKa: 10.0535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33107612
• LogD (pH = 7.4): 0.33044556
• Log P: 0.33129123
• Molar Refractivity: 46.6086 cm^3
• Polarizability: 16.129267 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 0.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%