5-nitro-2-(piperidin-1-yl)benzoic acid

• ChemBase ID: 22134
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1c(cc(c(c1)N1CCCCC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: BJFMTEPHRNENIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(piperidin-1-yl)benzoic acid
• Synonyms: 5-Nitro-2-piperidin-1-ylbenzoic acid; 5-Nitro-2-piperidin-1-yl-benzoic acid; 5-Nitro-2-(piperidine-1-yl)benzoic acid

Database IDs

• CAS Number: 42106-50-3
• MDL Number: MFCD01788140
• PubChem SID: 160985441
• PubChem CID: 2942421

CALCULATED PROPERTIES

• Acid pKa: 4.0995183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1149548
• LogD (pH = 7.4): -0.57006043
• Log P: 2.529223
• Molar Refractivity: 67.2095 cm^3
• Polarizability: 24.214521 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C; 194-194°C
• Hydrophobicity(logP): 3.483

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%