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

• ChemBase ID: 258719
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: c12c(c3c(nc1CCN(C2)CC)cccc3)C(=O)O.Cl
• Canonical SMILES: CCN1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1.Cl
• InChI: InChI=1S/C15H16N2O2.ClH/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);1H
• InChIKey: ZRSXCOSDEJMXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857860
• PubChem SID: 164314629
• PubChem CID: 43810800

CALCULATED PROPERTIES

• Acid pKa: 3.0796986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5321205
• LogD (pH = 7.4): -0.86247915
• 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

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 0.341

Product Information

• Purity: 95%