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

• ChemBase ID: 42817
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(c([N+](=O)[O-])ccc(c1)N1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C12H14N2O4/c15-12(16)10-8-9(4-5-11(10)14(17)18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: RPNHCXPJSUGRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118159-39-0
• MDL Number: MFCD09787496
• PubChem SID: 162047580
• PubChem CID: 14459331

CALCULATED PROPERTIES

• Acid pKa: 2.9793322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04320409
• LogD (pH = 7.4): -0.9483491
• Log P: 2.529223
• Molar Refractivity: 67.2095 cm^3
• Polarizability: 24.217104 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 163 °C; 162-163°C

Safety Information

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

Product Information

• Purity: >95%