tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate

• ChemBase ID: 61658
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(N1CCC(=CC#N)CC1)OC(C)(C)C
• Canonical SMILES: N#CC=C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h4H,5-6,8-9H2,1-3H3
• InChIKey: BXCZVPSAYHBSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(cyanomethylidene)piperidine-1-carboxylate

Database IDs

• CAS Number: 197569-11-2
• MDL Number: MFCD03695496
• PubChem SID: 162027399
• PubChem CID: 15326949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.530808
• LogD (pH = 7.4): 1.530808
• Log P: 1.530808
• Molar Refractivity: 62.4515 cm^3
• Polarizability: 23.617264 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C; 121-122°C
• Hydrophobicity(logP): 1.926

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%