1-(2-nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid

• ChemBase ID: 239705
• Molecular Formular: C12H15N3O6S
• Molecular Mass: 329.329
• Monoisotopic Mass: 329.06815622
• SMILES: c1([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)ccc(S(=O)(=O)N)c1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O6S/c13-22(20,21)9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)(H2,13,20,21)
• InChIKey: FMWAASBZQRDUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-nitro-4-sulfamoylphenyl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-(aminosulfonyl)-2-nitrophenyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357899
• PubChem SID: 164295615
• PubChem CID: 4868378

CALCULATED PROPERTIES

• Acid pKa: 3.049744
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7171065
• LogD (pH = 7.4): -2.7684062
• Log P: 0.70041525
• Molar Refractivity: 78.3511 cm^3
• Polarizability: 29.687744 Å^3
• Polar Surface Area: 146.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%