3-nitro-4-(piperidin-1-yl)benzoic acid

• ChemBase ID: 22027
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCCC1)C(=O)O
• InChI: InChI=1S/C12H14N2O4/c15-12(16)9-4-5-10(11(8-9)14(17)18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: YVODCTHEVCBRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(piperidin-1-yl)benzoic acid
• Synonyms: 3-Nitro-4-piperidin-1-ylbenzoic acid; 3-Nitro-4-piperidin-1-yl-benzoic acid

Database IDs

• CAS Number: 26586-26-5
• MDL Number: MFCD00157001
• PubChem SID: 160985334
• PubChem CID: 2879765

CALCULATED PROPERTIES

• Acid pKa: 4.3435464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.17281
• LogD (pH = 7.4): -0.5309043
• Log P: 2.529223
• Molar Refractivity: 66.2053 cm^3
• Polarizability: 24.215324 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C
• Hydrophobicity(logP): 3.483

Safety Information

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

Product Information

• Purity: 95%