5-chloro-10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione

• ChemBase ID: 289037
• Molecular Formular: C12H8ClN3O2
• Molecular Mass: 261.66382
• Monoisotopic Mass: 261.03050419
• SMILES: O=c1nc2n(C)c3c(cccc3)c(Cl)c2c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1)n(C)c1c(c2Cl)cccc1
• InChI: InChI=1S/C12H8ClN3O2/c1-16-7-5-3-2-4-6(7)9(13)8-10(16)14-12(18)15-11(8)17/h2-5H,1H3,(H,15,17,18)
• InChIKey: WHSUEMUITSWYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione
• IUPAC Traditional name: 5-chloro-10-methyl-3H-pyrimido[4,5-b]quinoline-2,4-dione
• Synonyms: 5-Chloro-10-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione

Database IDs

• CAS Number: 137347-70-7
• MDL Number: MFCD12965040
• PubChem SID: 180674568
• PubChem CID: 46835562

CALCULATED PROPERTIES

• Acid pKa: 6.6383314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75749546
• LogD (pH = 7.4): -0.015679263
• Log P: 0.7876229
• Molar Refractivity: 67.3264 cm^3
• Polarizability: 24.795301 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%