10-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridin-1-one

• ChemBase ID: 253611
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c12c(c3c(nc1CCNC2=O)cccc3)C
• Canonical SMILES: O=C1NCCc2c1c(C)c1c(n2)cccc1
• InChI: InChI=1S/C13H12N2O/c1-8-9-4-2-3-5-10(9)15-11-6-7-14-13(16)12(8)11/h2-5H,6-7H2,1H3,(H,14,16)
• InChIKey: ATDRURYJLYQOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridin-1-one
• IUPAC Traditional name: 10-methyl-2H,3H,4H-benzo[b]1,6-naphthyridin-1-one
• Synonyms: 10-methyl-3,4-dihydrobenzo[b]-1,6-naphthyridin-1(2H)-one

Database IDs

• MDL Number: MFCD09702170
• PubChem SID: 164309521
• PubChem CID: 16227926

CALCULATED PROPERTIES

• Acid pKa: 14.352351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7837795
• LogD (pH = 7.4): 1.7882923
• Log P: 1.7883501
• Molar Refractivity: 61.7274 cm^3
• Polarizability: 24.508003 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%