3-nitro-4-(1,2,3,4-tetrahydroquinolin-1-yl)benzoic acid

• ChemBase ID: 48282
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1([N+](=O)[O-])c(N2c3c(CCC2)cccc3)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c19-16(20)12-7-8-14(15(10-12)18(21)22)17-9-3-5-11-4-1-2-6-13(11)17/h1-2,4,6-8,10H,3,5,9H2,(H,19,20)
• InChIKey: WHHGCGKAWLPAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(1,2,3,4-tetrahydroquinolin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dihydro-2H-quinolin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-[3,4-Dihydro-1(2H)-quinolinyl]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD13561786
• PubChem SID: 162053045
• PubChem CID: 53410010

CALCULATED PROPERTIES

• Acid pKa: 4.2660313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4624681
• LogD (pH = 7.4): 0.73141116
• Log P: 3.7188718
• Molar Refractivity: 81.9324 cm^3
• Polarizability: 29.994564 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false