methyl 1-(2-cyanopyridin-4-yl)piperidine-4-carboxylate

• ChemBase ID: 284023
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N1(c2cc(C#N)ncc2)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccnc(c1)C#N
• InChI: InChI=1S/C13H15N3O2/c1-18-13(17)10-3-6-16(7-4-10)12-2-5-15-11(8-12)9-14/h2,5,8,10H,3-4,6-7H2,1H3
• InChIKey: FHOGTIYTHZRNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-cyanopyridin-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-cyanopyridin-4-yl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-cyanopyridin-4-yl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD18041772
• PubChem SID: 180669554
• PubChem CID: 54595840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2737002
• LogD (pH = 7.4): 1.3238865
• Log P: 1.3245685
• Molar Refractivity: 66.8303 cm^3
• Polarizability: 25.349394 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%