(4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase ID: 228894
• Molecular Formular: C21H17ClN2O2
• Molecular Mass: 364.82488
• Monoisotopic Mass: 364.09785547
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CN(C/C/1=C\c1ccc(Cl)cc1)C
• Canonical SMILES: CN1C/C(=C\c2ccc(cc2)Cl)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C21H17ClN2O2/c1-24-11-14(10-13-6-8-15(22)9-7-13)20-17(12-24)19(21(25)26)16-4-2-3-5-18(16)23-20/h2-10H,11-12H2,1H3,(H,25,26)/b14-10+
• InChIKey: IASRGCJDRXUYIV-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC Traditional name: (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-1H,3H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• Synonyms: 4-(4-Chloro-benzylidene)-2-methyl-1,2,3,4-tetrahydro-benzo[b][1,6]naphthyridine-10-carboxylic acid

Database IDs

• MDL Number: MFCD03479901
• PubChem SID: 164284804
• PubChem CID: 6242199

CALCULATED PROPERTIES

• Acid pKa: 3.1250284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0651655
• LogD (pH = 7.4): 1.3380638
• Log P: 2.0951226
• Molar Refractivity: 103.4612 cm^3
• Polarizability: 40.643063 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%