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

• ChemBase ID: 48280
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1([N+](=O)[O-])c(N2Cc3c(CC2)cccc3)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c19-16(20)12-5-6-14(15(9-12)18(21)22)17-8-7-11-3-1-2-4-13(11)10-17/h1-6,9H,7-8,10H2,(H,19,20)
• InChIKey: GQIMFZXBJJKUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02937562
• PubChem SID: 162053043
• PubChem CID: 23904192

CALCULATED PROPERTIES

• Acid pKa: 4.3375015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2536886
• LogD (pH = 7.4): 0.5078415
• Log P: 3.4432185
• Molar Refractivity: 82.9897 cm^3
• Polarizability: 29.994505 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