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

• ChemBase ID: 61556
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c12c(c3c(nc1CCN(C(=O)C(C)(C)C)C2)cccc3)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C18H20N2O3/c1-18(2,3)17(23)20-9-8-14-12(10-20)15(16(21)22)11-6-4-5-7-13(11)19-14/h4-7H,8-10H2,1-3H3,(H,21,22)
• InChIKey: VEXKRODUEWHSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanoyl)-1H,2H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanoyl)-1H,3H,4H-benzo[b]1,6-naphthyridine-10-carboxylic acid
• Synonyms: 2-(tert-Butylcarbonyl)-1,2,3,4-tetrahydrobenzo[b]-[1,6]naphthyridine-10-carboxylic acid

Database IDs

• CAS Number: 887432-93-1
• MDL Number: MFCD03645391
• PubChem SID: 162027297
• PubChem CID: 4089834

CALCULATED PROPERTIES

• Acid pKa: 3.5397458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8653874
• LogD (pH = 7.4): -0.5394489
• Log P: 2.8260229
• Molar Refractivity: 86.4836 cm^3
• Polarizability: 34.477352 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false