4-(3-methoxyphenyl)-1-methylpiperidine-4-carbonitrile

• ChemBase ID: 173127
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1c(cc(cc1)OC)C1(CCN(CC1)C)C#N
• Canonical SMILES: N#CC1(CCN(CC1)C)c1cccc(c1)OC
• InChI: InChI=1S/C14H18N2O/c1-16-8-6-14(11-15,7-9-16)12-4-3-5-13(10-12)17-2/h3-5,10H,6-9H2,1-2H3
• InChIKey: COYLNHITVXBZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-1-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 4-(3-methoxyphenyl)-1-methylpiperidine-4-carbonitrile
• Synonyms: 4-(3-Methoxyphenyl)-1-methylpiperidine-4-carbonitrile; 4-(m-Methoxyphenyl)-1-methylisonipecotonitrile; 4-Cyano-4-m-methoxyphenyl-1-methylpiperidine; NSC 21330; 4-(3-Methoxyphenyl)-1-methyl-4-piperidinecarbonitrile; 4-Cyano-4-(3-methoxyphenyl)-1-methylpiperidine; 4-氰基-4-(3-甲氧苯基)-1-甲基哌啶

Database IDs

• CAS Number: 5460-79-7
• EC Number: 226-742-7
• MDL Number: MFCD05857265
• PubChem SID: 164229037
• PubChem CID: 79580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51034397
• LogD (pH = 7.4): 1.2385097
• Log P: 1.853376
• Molar Refractivity: 68.4085 cm^3
• Polarizability: 26.375565 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - M266195

An aryl piperidine derivative used in the preparation of 1,4-diarylpiperidine-4-methylureas as anti-hyperlipidemic agents.

REFERENCES

• Asano, S. et al.: Bioorg. Med. Chem., 19, 1062 (2009)