Basic information
- CAS
14286-84-1- Standard SMILES
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1.O=C(O)/C=C/C(=O)O- InChIKey
LSTKNZAMFRGXCG-WLHGVMLRSA-N- Molecular formula
- C23H35NO5
- Average molar mass
- 405.5 g/mol
- Monoisotopic mass
- 405.25152322
Overview
Bencyclane fumarate is a member of benzenes.
Names & identifiers
- Preferred name
- 1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-, (2E)-2-butenedioate (1:1)
- IUPAC
- 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
- English name
- Bencyclane Fumarate
- Molecular formula
- C23H35NO5
- Molecular weight
- 405.5277
Names & synonyms
bencyclane fumarate14286-84-1Egyt 201OZN2MG334OEGYT-2013-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylamine fumarateFumarate, BencyclaneRefChem:5612421-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-, (2E)-2-butenedioate (1:1)238-204-9Bencyclane FumerateBencyclane fumarate [JAN]
Show more names
[3-[(1-benzylcycloheptyl)oxy]propyl]dimethylammonium hydrogen fumarate3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine,(E)-but-2-enedioic acid
AngiociclanAngiodelDiacyclanDilangioFludilatHalidorHemofluxLudilat
Database identifiers
- CAS
14286-84-1- PubChem CID
- 5282403
- DTXSID
DTXSID901350275- ChEMBL
CHEMBL2105930- ChEBI
CHEBI:31256- UNII
- OZN2MG334O
- EC Number
- 238-204-9
Properties
Computed structural properties
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Melting point
- 131 · 131-133°
- color
- Crystals from EtOH (aq)
- FDA UNII
- 2 MG334O · OZN2MG334O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Toxicity
- 50 in · LD50 in mice, rats (mg/kg): 445.6, 414 orally; 49.9, 41.3 i.v.; 132, 86.3 i.p.; 203, 257 s.c. (Komlos, Petcz)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Toxicity
- LD50 in mice, rats (mg/kg): 445.6, 414 orally; 49.9, 41.3 i.v.; 132, 86.3 i.p.; 203, 257 s.c. (Komlos, Petcz)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
Drugs used to cause dilation of the blood vessels.
Applications
UsesBencyclane Fumerate is used in biological studies to discover antiinflammatory agents by aligning screening.
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Bencyclane fumarate is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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