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

• ChemBase ID: 286974
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: O=c1c2c(cnc(Cl)c2)ncn1C
• Canonical SMILES: Clc1ncc2c(c1)c(=O)n(cn2)C
• InChI: InChI=1S/C8H6ClN3O/c1-12-4-11-6-3-10-7(9)2-5(6)8(12)13/h2-4H,1H3
• InChIKey: DQKOTOCNDNDSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878743-46-5
• PubChem SID: 180672505
• PubChem CID: 45790044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55470014
• LogD (pH = 7.4): 0.55496395
• Log P: 0.5549673
• Molar Refractivity: 51.5053 cm^3
• Polarizability: 17.948055 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%