1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22008
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(c(ccc(c1)N1CC(CCC1)C(=O)O)[N+](=O)[O-])C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O4/c1-9-7-11(4-5-12(9)15(18)19)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: UCQCRJZDSWSGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-Methyl-4-nitrophenyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08692415
• PubChem SID: 160985315
• PubChem CID: 43436065

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.5153621
• Log P: 2.7637134
• Molar Refractivity: 71.0804 cm^3
• Polarizability: 25.996052 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7643929
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0255462

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

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