methyl 1-(cyanomethyl)piperidine-4-carboxylate

• ChemBase ID: 40282
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C(=O)(C1CCN(CC1)CC#N)OC
• Canonical SMILES: N#CCN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C9H14N2O2/c1-13-9(12)8-2-5-11(6-3-8)7-4-10/h8H,2-3,5-7H2,1H3
• InChIKey: KQIRRZUDAWVZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(cyanomethyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(cyanomethyl)piperidine-4-carboxylate
• Synonyms: Methyl 1-(cyanomethyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD01568888
• PubChem SID: 162045045
• PubChem CID: 2763431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10512674
• LogD (pH = 7.4): -0.055563588
• Log P: -0.054893658
• Molar Refractivity: 48.203 cm^3
• Polarizability: 18.739443 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%