tert-butyl 3-cyanopiperidine-1-carboxylate

• ChemBase ID: 67810
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: N1(CC(CCC1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-6,8H2,1-3H3
• InChIKey: UEFZTXGFHKPSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyanopiperidine-1-carboxylate
• Synonyms: tert-butyl 3-cyanopiperidine-1-carboxylate; 1-N-Boc-3-Cyanopiperidine; 1-Boc-piperidine-3-carbonitrile

Database IDs

• CAS Number: 91419-53-3
• MDL Number: MFCD01861222
• PubChem SID: 162033545
• PubChem CID: 2756785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3772815
• LogD (pH = 7.4): 1.3772815
• Log P: 1.3772815
• Molar Refractivity: 56.8957 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: 60-65 °C; 64 - 66°C
• Hydrophobicity(logP): 1.892

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-50
• Safety Statements: 26-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 735728

Packaging
1 g in glass bottle