4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-
Basic information
- CAS
29745-04-8- Standard SMILES
O=C1OC(=O)C2C3CCC(O3)C12- InChIKey
JAABVEXCGCXWRR-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225873
Overview
NORCANTHARIDIN is a furofuran.
Names & identifiers
- Preferred name
- 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-
- IUPAC
- 4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
- English name
- Norcantharidin
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
Hexahydro-4,7-epoxyisobenzofuran-1,3-dione4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-DTXSID30884158RefChem:508265DTXCID201023623637-280-45442-12-6Endothall anhydride7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride(Rac)-Norcantharidin4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dioneDemehylcantharidin
Show more names
0/6/42DemehyLNsc14003NocantharidinNORCANTHARIDINGo NorcantharidinTIMTEC-BB SBB005955TIMTEC-BB SBB008464
DEMETHYL-CANTHARIDINMFCD002133613,6-Endoxohexahydrophthalic anhydridehexahydro-4,7-epoxy-2-benzofuran-1,3-dioneHexahydro-3,6-epoxyphthalic anhydride7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydrideexo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride4,10-dioxatricyclo[5.2.1.0<2,6>]decane-3,5-dione
Database identifiers
- CAS
29745-04-8、51154-98-4、5442-12-6- PubChem CID
- 93004
- DTXSID
DTXSID30884158- ChEMBL
CHEMBL8327- ChEBI
CHEBI:197221- EC Number
- 637-280-4
- Nikkaji
- J42.543E
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 246
Experimental & physicochemical properties
Collision Cross Section138.74 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 110 °C · 110 °C
- Boiling point
- 362.5 · 362.5±35.0 °C(Predicted)
- Density
- 1.468 · 1.468±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Room Temperature, Under inert atmosphere
- solubility
- Chloroform (Slightly, Heated), DMSO (Slightly)
- form
- solid
- color
- White to Off-White
- Stability
- Hygroscopic, Moisture Sensitive
- InChI
- InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
- InChIKey
- JAABVEXCGCXWRR-UHFFFAOYSA-N
- SMILES
- C1(=O)C2C(C3OC2CC3)C(=O)O1
- FDA UNII
- 8452 E71EO7 · 8452E71EO7
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, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RN8400000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-: INACTIVE
Applications
UsesNorcantharidin is a potential antitumor agent.
Related reactions
7 records
Compound notes
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