(4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase ID: 228896
• Molecular Formular: C22H18N2O4
• Molecular Mass: 374.38932
• Monoisotopic Mass: 374.12665707
• SMILES: c12/C(=C/c3cc4c(OCO4)cc3)/CN(Cc1c(c1c(n2)cccc1)C(=O)O)C
• Canonical SMILES: CN1C/C(=C\c2ccc3c(c2)OCO3)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C22H18N2O4/c1-24-10-14(8-13-6-7-18-19(9-13)28-12-27-18)21-16(11-24)20(22(25)26)15-4-2-3-5-17(15)23-21/h2-9H,10-12H2,1H3,(H,25,26)/b14-8+
• InChIKey: WZPFLPZHLBODBD-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2-methyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC Traditional name: (4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2-methyl-1H,3H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• Synonyms: 4-Benzo[1,3]dioxol-5-ylmethylene-2-methyl-1,2,3,4-tetrahydro-benzo[b][1,6]naphthyridine-10-carboxylic acid

Database IDs

• MDL Number: MFCD03477426
• PubChem SID: 164284806
• PubChem CID: 5929218

CALCULATED PROPERTIES

• Acid pKa: 3.1272316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1105784
• LogD (pH = 7.4): 0.34252462
• Log P: 1.1466913
• Molar Refractivity: 104.4233 cm^3
• Polarizability: 41.237045 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%