Norcantharidin
Basic information
- CAS
29745-04-8- Standard SMILES
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1- InChIKey
JAABVEXCGCXWRR-FBXFSONDSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225873
Overview
structure given in first source; RN given refers to cpds without isomeric designation
Names & identifiers
- Preferred name
- Norcantharidin
- IUPAC
- (1S,2R,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
- English name
- exo-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
29745-04-8DemethylcantharidinIsocantharidin4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3aR,4S,7R,7aS)-rel-NSC-590238452E71EO7NSC-14003RefChem:8547064,7-epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha, 4beta, 7beta, 7a-alpha)-norcantharidin, (3aalpha,4beta,7beta,7aalpha)-7-oxabicyclo(2,1)heptane-2,3-dicarboxylic anhydride681-692-7
Show more names
norcantharadinNorcantharadineNorcantharidinumNorcantharidin bNorcantharidin>endothallanhydride(±)-NorcantharidinTIMTEC-BB SBB008464
Norcantharidinexo-cis-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione( inverted exclamation markA)-NorcantharidinUNII-8452E71EO7( inverted exclamation markA)-NCTD(1R,2S,6R,7S)-4,10-DIOXATRICYCLO[5.2.1.0,2,6]DECANE-3,5-DIONEAKOS006276813rel-(3aR,4R,7S,7aS)-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione
Database identifiers
- CAS
29745-04-8- PubChem CID
- 9877482
- DTXSID
DTXSID901017225- ChEMBL
CHEMBL1237212- UNII
- 8452E71EO7
- EC Number
- 681-692-7
- Nikkaji
- J469.128H
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
Physicochemical properties
- Melting point
- 114 · 114-116°C
- Boiling point
- 362.464 · 362.464±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.468 · 1.468±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 30 mg/mL; · DMF: 30mg/mL; DMSO: 30mg/mL; Ethanol: 1mg/mL
- form
- solid
- color
- White to Almost white
- Water Solubility
- Hydrolyzes in water.
- Sensitive
- Moisture Sensitive
- BRN
- 84287 · 84287
- Stability
- Hygroscopic, Moisture Sensitive
- CAS DataBase Reference
- 29745 · 29745-04-8(CAS DataBase Reference)
- FDA UNII
- 8452 E71EO7 · 8452E71EO7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- rtecs
- RN8400000
- hs_code
- 2932.99.7000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesNorcantharidin is a potential antitumor agent.
Suppliers
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Related reactions
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Compound notes
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