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

• ChemBase ID: 58017
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: [N+](=O)(c1cc(c(N2CCC(C(=O)O)CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCC(CC1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O4/c14-8-10-7-11(16(19)20)1-2-12(10)15-5-3-9(4-6-15)13(17)18/h1-2,7,9H,3-6H2,(H,17,18)
• InChIKey: IZRIZZIYBBRYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08287104
• PubChem SID: 162062780
• PubChem CID: 8035467

CALCULATED PROPERTIES

• Acid pKa: 2.9754257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.53447837
• LogD (pH = 7.4): -1.5269612
• Log P: 1.9504807
• Molar Refractivity: 71.9148 cm^3
• Polarizability: 26.102652 Å^3
• Polar Surface Area: 110.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.59

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%