1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 22006
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H13ClN2O4/c13-9-1-2-10(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)
• InChIKey: HQKBFKPPCHIJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Chloro-2-nitrophenyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD05664784
• PubChem SID: 160985313
• PubChem CID: 19624576

CALCULATED PROPERTIES

• Acid pKa: 3.5278444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7264589
• LogD (pH = 7.4): -0.67071277
• Log P: 2.698429
• Molar Refractivity: 70.998 cm^3
• Polarizability: 26.181246 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C

Safety Information

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