Benzhydrylpiperazine

HCID 70048CAS 841-77-0

Basic information

Standard SMILES
c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey
NWVNXDKZIQLBNM-UHFFFAOYSA-N
Molecular formula
C17H20N2
Average molar mass
252.35 g/mol
Monoisotopic mass
252.16264865

Names & identifiers

Preferred name
Benzhydrylpiperazine
IUPAC
1-benzhydrylpiperazine
English name
1-Benzhydrylpiperazine
Molecular formula
C17H20N2
Molecular weight
252.35

Names & synonyms

1-Benzhydrylpiperazine841-77-01-(Diphenylmethyl)piperazineBenzhydrylpiperazineNorcyclizine4-BenzhydrylpiperazineN-(Diphenylmethyl)piperazinePiperazine, 1-(diphenylmethyl)-NU6V5ZHD9PNSC-35536DTXSID80232968RefChem:166584
Show more names
NSC 35536AKOS NCG1-0108AKOS BBS-00003601TIMTEC-BB SBB003136Benzhydrol piperzineLABOTEST-BB LT00454383
DTXCID10155459212-667-7Diphenylmethylpiperazine1-Benzhydryl-piperazineN-BenzhydrylpiperazineNormethylcyclizineCinnarizine EP Impurity AMFCD00038379

Database identifiers

CAS
841-77-0
PubChem CID
70048
DTXSID
DTXSID80232968
ChEMBL
CHEMBL1490469
UNII
NU6V5ZHD9P
EC Number
212-667-7
Nikkaji
J29.024F

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
15.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
19

Experimental & physicochemical properties

Solubility25 [ug/mL] (The mean of the results at pH 7.4)
Kovats Retention Index2219

Physicochemical properties

Melting point
90 · 90-93 °C
Boiling point
185 °C/2mmHg · 185°C/2mmHg(lit.)
Density
1.0546 · 1.0546 (rough estimate)
vapor pressure
0.001 Pa · 0.001Pa at 20℃
refractive index
1.5794 · 1.5794 (estimate)
Flash point
115 °C · 115 °C

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.

Warning

H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (13.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (13.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (11.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (11.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 52 reports by companies.;There are 9 notifications provided by 51 of 52 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24243
Hazard Classes and CategoriesAcute Tox. 4 (92.3%);Skin Irrit. 2 (13.5%);Eye Irrit. 2A (13.5%);Acute Tox. 4 (11.5%);STOT SE 3 (11.5%)

Regulatory information

Regulatory InformationStatus: Active Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24243

Safety data

F
34
PPE
Eyeshields, Faceshields, Gloves, type N95 (US)
wgk
3
rtecs
TL6465000
hs_code
29339900
risk_code
22

Chemistry & industry

Pharmacology

Metabolism/Metabolites1-Benzhydrylpiperazine is a known human metabolite of cinnarizine.
Applications · 4 items

UsesCinnarizine (C465300) impurity.

Uses1-(Diphenylmethyl)piperazine [N-(Diphenylmethyl)piperazine] may be used for the synthesis of 2-nitro-3,4,4-trichloro-1-(propylthio)-1-[4-(diphenylmethyl)piperazin-1-yl]-1,3-butadiene and 2-nitro-3,4,4-trichloro-1-(octadecylthio)-1-[4-(diphenylmethyl)piperazin-1-yl]-1,3-butadiene.

Uses1-Benzhydrylpiperazine is an intermediate used in drug synthesis

General Description1-(Diphenylmethyl)piperazine is an intermediate during drug synthesis. It has been reported to be formed during the oxidative metabolism of cinnarizine (CZ) [1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine] in rat liver microsomes. It reacts with quinone in acetonitrile, followed by oxidation with an alkaline potassium ferricyanide, to afford 4-amino-3,6-di(tert-butyl)-o-benzoquinones.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]

Related reactions

331 records

Linked notes

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