2-benzyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid

• ChemBase ID: 123195
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: c12c(c3c(nc1CCN(C2)Cc1ccccc1)cccc3)C(=O)O
• Canonical SMILES: OC(=O)c1c2CN(CCc2nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O2/c23-20(24)19-15-8-4-5-9-17(15)21-18-10-11-22(13-16(18)19)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,24)
• InChIKey: WWVSDQYFRSUJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC Traditional name: 2-benzyl-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• Synonyms: 2-Benzyl-1,2,3,4-tetrahydro-benzo[b][1,6]naphthyridine-10-carboxylic acid; 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

Database IDs

• CAS Number: 99117-21-2
• MDL Number: MFCD01911471
• PubChem SID: 162217548
• PubChem CID: 722210

CALCULATED PROPERTIES

• Acid pKa: 3.09682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84801453
• LogD (pH = 7.4): 0.4638185
• Log P: 0.85199976
• Molar Refractivity: 93.1226 cm^3
• Polarizability: 36.97948 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 4.07

Product Information

• Purity: 95%