2,2-Diphenyl-4-piperidin-1-ylbutanenitrile

HCID 224577

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Basic information

CAS: 5424-08-8
Standard SMILES: N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: VXPUAJALRVCLNP-UHFFFAOYSA-N
Molecular formula: C21H24N2
Average molar mass: 304.4 g/mol
Monoisotopic mass: 304.19394877

Names & identifiers

Preferred name: 2,2-Diphenyl-4-piperidin-1-ylbutanenitrile
IUPAC: 2,2-diphenyl-4-piperidin-1-ylbutanenitrile
English name: 2,2-Diphenyl-4-(piperidin-1-yl)butanenitrile
Molecular formula: C21H24N2
Molecular weight: 304.43

Names & synonyms

5424-08-82,2-diphenyl-4-piperidin-1-ylbutanenitrileDTXSID20279559RefChem:243651DTXCID902307132,2-diphenyl-4-(piperidin-1-yl)butanenitrileCHEMBL2205324NSC13173starbld0047969SCHEMBL11625051VXPUAJALRVCLNP-UHFFFAOYSA-NBDBM50401667

Show more names

Fenpiverinium bromide IHS Impurity C1-Piperidinebutanenitrile, α,α-diphenyl-2,2-diphenyl-4-(1-piperidyl)butanenitrile

NSC-13173AKOS0243266082,2-diphenyl-4-piperidinobutyronitrilepiperidine, 1-(3-cyano-3,3-diphenyl)propyl-2,2-DIPHENYL-4-PIPERIDIN-1-YL-BUTYRONITRILE

Database identifiers

CAS: 5424-08-8
PubChem CID: 224577
DTXSID: DTXSID20279559
ChEMBL: CHEMBL2205324
EC Number: 168-293-9
Nikkaji: J343.059F

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 27 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 371

Physicochemical properties

Melting point: 76 °C · 76 °C
Boiling point: 234 · 234-235 °C(Press: 7 Torr)
Density: 1.063 · 1.063±0.06 g/cm3(Predicted)
solubility: soluble in Chloroform
form: Solid
pka: 8.65 · 8.65±0.10(Predicted)
color: Amber

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)；Aquatic Chronic 4 (100%)

Chemistry & industry

Applications · 1 item

Uses2,2-Diphenyl-4-(piperidin-1-yl)butanenitrile is an intermediate in the synthesis of Fenpipramide (F249230), which is used in pharmacological studies of repeatedly anesthetized female beagle dogs who were treated with Fenpipramide premedication to determine the influence on general health and well being.