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

• ChemBase ID: 17363
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c12c(c3c(nc1CCN(C2)C)cccc3)C(=O)O
• Canonical SMILES: CN1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C14H14N2O2/c1-16-7-6-12-10(8-16)13(14(17)18)9-4-2-3-5-11(9)15-12/h2-5H,6-8H2,1H3,(H,17,18)
• InChIKey: YJLLXEJOXOYNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150788
• PubChem SID: 160980670
• PubChem CID: 757490

CALCULATED PROPERTIES

• Acid pKa: 3.089375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.859834
• LogD (pH = 7.4): -1.3036745
• Log P: -0.85344297
• Molar Refractivity: 68.51 cm^3
• Polarizability: 27.35889 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Partition Coefficient: 1.697
• Hydrophobicity(logP): -0.188

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%