5-formyl-2-(piperidin-1-yl)benzonitrile

• ChemBase ID: 54654
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(c(N2CCCCC2)ccc(c1)C=O)C#N
• Canonical SMILES: N#Cc1cc(C=O)ccc1N1CCCCC1
• InChI: InChI=1S/C13H14N2O/c14-9-12-8-11(10-16)4-5-13(12)15-6-2-1-3-7-15/h4-5,8,10H,1-3,6-7H2
• InChIKey: HJWIHIPVFJVJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-formyl-2-(piperidin-1-yl)benzonitrile
• Synonyms: 3-Cyano-4-(piperidin-1-yl)benzaldehyde; 1-(2-Cyano-4-formylphenyl)piperidine; 5-Formyl-2-(piperidin-1-yl)benzonitrile 95+%; 5-Formyl-2-(piperidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD18651779
• PubChem SID: 162059417
• PubChem CID: 53396408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5002384
• LogD (pH = 7.4): 2.5002542
• Log P: 2.5002544
• Molar Refractivity: 64.9342 cm^3
• Polarizability: 23.668486 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%