6-methyl-4-oxo-1,4-dihydro-1,5-naphthyridine-3-carbonitrile

• ChemBase ID: 242445
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: c12c(=O)c(c[nH]c2ccc(n1)C)C#N
• Canonical SMILES: N#Cc1c[nH]c2c(c1=O)nc(cc2)C
• InChI: InChI=1S/C10H7N3O/c1-6-2-3-8-9(13-6)10(14)7(4-11)5-12-8/h2-3,5H,1H3,(H,12,14)
• InChIKey: CQFGDEVOZGHSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1,4-dihydro-1,5-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-4-oxo-1H-1,5-naphthyridine-3-carbonitrile
• Synonyms: 6-methyl-4-oxo-1,4-dihydro-1,5-naphthyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD20685036
• PubChem SID: 164298355
• PubChem CID: 58724294

CALCULATED PROPERTIES

• Acid pKa: 6.1804724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95601624
• LogD (pH = 7.4): 0.06383625
• Log P: 1.0613366
• Molar Refractivity: 52.1349 cm^3
• Polarizability: 18.642408 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.856

Product Information

• Purity: 95%