tert-butyl 2-cyanopiperidine-1-carboxylate

• ChemBase ID: 144452
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: CC(C)(C)OC(=O)N1CCCCC1C#N
• Canonical SMILES: N#CC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
• InChIKey: LKAJZBMOVZIKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-cyanopiperidine-1-carboxylate
• Synonyms: 1-Boc-piperidine-2-carbonitrile; tert-butyl 2-cyanopiperidine-1-carboxylate

Database IDs

• CAS Number: 153749-89-4
• MDL Number: MFCD01861221
• PubChem SID: 162238667
• PubChem CID: 2756784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6885692
• LogD (pH = 7.4): 1.6885692
• Log P: 1.6885692
• Molar Refractivity: 56.6397 cm^3
• Polarizability: 22.028181 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C; 63 - 65°C
• Hydrophobicity(logP): 2.181

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H18N2O2

DETAILS

Sigma Aldrich - 735701

Packaging
1 g in glass bottle