4-(3-Methoxyphenyl)-1-methylpiperidine-4-carbonitrile
Basic information
- CAS
5460-79-7- Standard SMILES
COc1cccc(C2(C#N)CCN(C)CC2)c1- InChIKey
COYLNHITVXBZPK-UHFFFAOYSA-N- Molecular formula
- C14H18N2O
- Average molar mass
- 230.31 g/mol
- Monoisotopic mass
- 230.1419132
Names & identifiers
- Preferred name
- 4-(3-Methoxyphenyl)-1-methylpiperidine-4-carbonitrile
- IUPAC
- 4-(3-methoxyphenyl)-1-methylpiperidine-4-carbonitrile
- English name
- 4-Cyano-4-(3-methoxyphenyl)-1-methylpiperidine
- Molecular formula
- C14H18N2O
- Molecular weight
- 230.31
Names & synonyms
5460-79-74-(3-Methoxyphenyl)-1-methylpiperidine-4-carbonitrile4-(3-Methoxyphenyl)-1-methyl-4-piperidinecarbonitrileNNP3VEH42YNSC 213304-Piperidinecarbonitrile, 4-(3-methoxyphenyl)-1-methyl-EINECS 226-742-7UNII-NNP3VEH42YNSC-213304-Cyano-4-m-methoxyphenyl-1-methylpiperidineDTXSID80203037ISONIPECOTONITRILE, 4-(M-METHOXYPHENYL)-1-METHYL-
Show more names
4-Cyano-4-(3-methoxyphenyl)-1-methylpiperidine4-(M-Methoxyphenyl)-1-Methylisonipecotonitrile4-(3-methoxyphenyl)-1-methyl-isonipecotonitrile3-[(1R,2R)-2-(1-methyl-1-pyrrolidin-1-iumyl)cyclohexyl]phenol bromide
RefChem:97161DTXCID80125528226-742-71-Methyl-4-cyano-4-(3-methoxyphenyl)piperidine1-Methyl-4-cyano-4-(3-methoxyphenyl)-piperidineMFCD05857265NSC213304-(3-methoxyphenyl)-1-methyl-piperidine-4-carbonitrile
Database identifiers
- CAS
5460-79-7- PubChem CID
- 79580
- DTXSID
DTXSID80203037- ChEMBL
CHEMBL1605008- UNII
- NNP3VEH42Y
- EC Number
- 226-742-7
- Nikkaji
- J210.524A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 36.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 299
Experimental & physicochemical properties
Solubility>34.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 43 · 43-47°C
- Boiling point
- 196 · 196-197 °C(Press: 12 Torr)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 6.56 · 6.56±0.10(Predicted)
- color
- White
- FDA UNII
- 3 VEH42Y · NNP3VEH42Y
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- RIDADR
- 3439 · UN3439
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- UN3439
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Cyano-4-(3-methoxyphenyl)-1-methylpiperidine is an aryl piperidine derivative used in the preparation of 1,4-diarylpiperidine-4-methylureas as anti-hyperlipidemic agents.
Upstream & downstream products
Upstream raw materials
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Compound notes
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