CAS 84254-97-7 1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrile (HCID 2733434)

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Basic information

CAS: 84254-97-7
Standard SMILES: N#CC1(N2CCCCC2)CCN(Cc2ccccc2)CC1
InChIKey: XXZATAXHOSMHKY-UHFFFAOYSA-N
Molecular formula: C18H25N3
Average molar mass: 283.4 g/mol
Monoisotopic mass: 283.2048478

Names & identifiers

Preferred name: 1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrile
IUPAC: 1-benzyl-4-piperidin-1-ylpiperidine-4-carbonitrile
English name: N-Benzyl-4-cyano-4-(1-piperidino)-piperidine, 98
Molecular formula: C18H25N3
Molecular weight: 283.41

Names & synonyms

84254-97-71'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrileEINECS 282-544-01'-(Phenylmethyl)-[1,4'-bipiperidine]-4'-carbonitrileDTXSID80233172RefChem:408789DTXCID80155663282-544-01'-benzyl-[1,4'-bipiperidine]-4'-carbonitrile1'-Benzyl-1,4'-bipiperidine-4'-carbonitrile1-benzyl-4-piperidin-1-ylpiperidine-4-carbonitrileMFCD00800635

Show more names

1-Benzyl-4-piperidino-4-piperidinecarbonitrile[1,4'-Bipiperidine]-4'-carbonitrile, 1'-(phenylmethyl)-1′-Benzyl-1,4′-bipiperidine-4′-carbonitrile, CAS 84254-97-7N-Benzyl-4-cyano-4-(1-piperidino)-piperidine1'-(Phenylmethyl)-(1,4'-bipiperidine)-4'-carbonitrile

N-Benzyl-4-cyano-4-(1-piperidino)-piperidine1-benzyl-4-(1-piperidyl)piperidine-4-carbonitrileSCHEMBL4031096N-BENZYL-4-CYANO-4-(1-PIPERIDINO)-PIPERIDINE, 98STL567666AKOS009986594AS-81830CS-0114788

Database identifiers

CAS: 84254-97-7

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 30.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 363

Physicochemical properties

Melting point: 103 · 103-106°C
Boiling point: 415.96 °C · 415.96°C (rough estimate)
Density: 0.9805 · 0.9805 (rough estimate)
vapor pressure: 0 · 0-0Pa at 20-25℃
refractive index: 1.548 · 1.5480 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 6.7 · 6.70±0.10(Predicted)
color: White to Off-White
LogP: 2 at · 2 at pH9
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 301 · H301-H317-H341-H411
Precautionary statements: 201 · P201-P273-P280-P301+P310-P308+P313
HS Code: 29333999 · 29333999

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P264, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.