Basic information
- CAS
2179-37-5- Standard SMILES
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1- InChIKey
FYJJXENSONZJRG-UHFFFAOYSA-N- Molecular formula
- C19H31NO
- Average molar mass
- 289.5 g/mol
- Monoisotopic mass
- 289.24056461
Overview
Bencyclane is a member of benzenes.
Names & identifiers
- Preferred name
- Bencyclane
- IUPAC
- 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine
- English name
- bencyclane
- Molecular formula
- C19H31NO
- Molecular weight
- 289.46
Names & synonyms
BENCYCLANE2179-37-5BenciclanoBencyclanumDTXSID00226466I97Z6S1353-((1-Benzylcycloheptyl)oxy)-N,N-dimethylpropylaminDTXCID0026461-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)cycloheptyl]oxy]-compositu, DilangioRefChem:116966
Show more names
Benzcyclane, 10 mM in DMSO3-[1-(benzyl)cycloheptoxy]propyl-dimethyl-amineN,N-dimethyl-3-[1-(phenylmethyl)cycloheptyl]oxypropan-1-amineN,N-dimethyl-3-[1-(phenylmethyl)cycloheptyl]oxy-propan-1-amine
C04AX11(3-((1-benzylcycloheptyl)oxy)propyl)dimethylamine218-547-0benzcyclaneBencyclane [INN]3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amineBenzcyclanBencyclane; Benzcyclan
Database identifiers
- CAS
2179-37-5- PubChem CID
- 2312
- DTXSID
DTXSID0022646- ChEMBL
CHEMBL2110767- ChEBI
CHEBI:135205- UNII
- 6I97Z6S135
- EC Number
- 218-547-0
- Nikkaji
- J7.349K
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 263
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 3 · bp3 146-156°
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 8.94 · pKa 8.94±0.04(40%EtOH t=25.0) (Uncertain)
- form
- Oil
- color
- Colorless to light yellow
- FDA UNII
- 6 I97Z6S135 · 6I97Z6S135
- ATC code
- 4 AX11 · C04AX11
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
C - Cardiovascular system
QC - Cardiovascular system
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
UsesBenzcyclane (Bencyclane; Benzcyclan) is a platelet aggregation inhibitor and a vasodilator effective in a variety of peripheral circulation disorders.
Suppliers10 total
MedChemexpress LLC021-58955995 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
西安齐岳生物科技有限公司400-400-6966-012-012 17778955912 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Additional notes
DefinitionChEBI: Bencyclane is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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