1-(3-nitropyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 22075
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1ccc(c(n1)N1CC(CCC1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c15-11(16)8-3-2-6-13(7-8)10-9(14(17)18)4-1-5-12-10/h1,4-5,8H,2-3,6-7H2,(H,15,16)
• InChIKey: GEEPPMTYMYSFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-Nitropyridin-2-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08692459
• PubChem SID: 160985382
• PubChem CID: 16780925

CALCULATED PROPERTIES

• Acid pKa: 3.3816721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5560999
• LogD (pH = 7.4): -1.7989804
• Log P: 1.307104
• Molar Refractivity: 64.1958 cm^3
• Polarizability: 23.407251 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false