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

• ChemBase ID: 18206
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c12c(c3c(nc1CCN(C2)CC)cccc3)C(=O)O
• Canonical SMILES: CCN1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C15H16N2O2/c1-2-17-8-7-13-11(9-17)14(15(18)19)10-5-3-4-6-12(10)16-13/h3-6H,2,7-9H2,1H3,(H,18,19)
• InChIKey: SJUVKSDEXHEPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 519150-65-3
• MDL Number: MFCD03479190
• PubChem SID: 160981513
• PubChem CID: 2645816

CALCULATED PROPERTIES

• Log P: -0.52970505
• Molar Refractivity: 73.2586 cm^3
• Polarizability: 29.203444 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.0796986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5321205
• LogD (pH = 7.4): -0.86247915

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 0.341

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%