AG00DEAE

5442-12-6 | (Rac)-Norcantharidin

AG00DEAE

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CAS Number	5442-12-6
Catalog Number	AG00DEAE(AGN-PC-05ZSHQ)
Chemical Name	(Rac)-Norcantharidin
IUPAC Name	4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
InChI	InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
InChI Key	JAABVEXCGCXWRR-UHFFFAOYSA-N
MDL Number	MFCD00213361
Molecular Formula	C8H8O4
Molecular Weight	168.1467
SMILES	C12C3C(C(CC1)O2)C(=O)OC3=O
Synonyms	4,7-epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha, 4beta, 7beta, 7a-alpha)-, demethylcantharate, norcantharidin, norcantharidin, (3aalpha,4beta,7beta,7aalpha)-isomer, sodium norcantharidate, Norcantharidin, 5442-12-6, Endothall anhydride, Norcantharadine, 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, 29745-04-8, 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, 3,6-Endoxohexahydrophthalic anhydride, Hexahydro-4,7-epoxyisobenzofuran-1,3-dione, NSC 14003, 7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride, FR-0742, 3,6-Endooxyphthalic anhydride, hexahydro-, Phthalic anhydride, hexahydro-3,6-endoxo-, C8H8O4, 4,10-dioxatricyclo[5.2.1.0<2,6>]decane-3,5-dione, NSC 59023, BRN 0084287, sodium norcantharidate, DEMETHYL-CANTHARIDIN, exo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, MFCD00213361, 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha,4-beta,7-beta,7a-alpha)-, 3, hexahydro-, Norcantharidin, solid, Spectrum_001667, SpecPlus_000904, AC1L3PAJ, 4,3-dione, hexahydro-, Spectrum2_001683, Spectrum3_001634, Spectrum4_000601, Spectrum5_001514, CHEMBL8327, Lopac0_000830, BSPBio_003327, KBioGR_001122, KBioSS_002147, Phthalic anhydride,6-endoxo-, 7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride, exo-, MLS002153470, DivK1c_007000, SCHEMBL177729, SPECTRUM1504153, SPBio_001606, norcantharidin, (3aalpha,4beta,7beta,7aalpha)-isomer, CTK5A0933, KBio1_001944, KBio2_002147, KBio2_004715, KBio2_007283, KBio3_002547, TIMTEC-BB SBB005955, JAABVEXCGCXWRR-UHFFFAOYSA-N, HMS3262F21, HMS3370H07, 4,7-Epoxyisobenzofuran-1,3-dione, BCP09826, NSC14003, NSC59023, Tox21_500830, WLN: T C555 A AO DVOVTJ, CCG-39454, NSC-14003, NSC-59023, NSC148536, SBB005955, STK424286, Hexahydro-3,6-epoxyphthalic anhydride, AKOS003267901, AKOS022167759, FCH1677597, FS-4623, LP00830, MCULE-7561066553, NSC-148536, NCGC00015756-03, NCGC00015756-04, NCGC00015756-05, NCGC00015756-06, NCGC00015756-07, NCGC00015756-08, NCGC00015756-09, NCGC00094161-01, NCGC00094161-02, NCGC00094161-03, NCGC00094161-04, NCGC00094161-05, NCGC00094161-06, NCGC00261515-01, AN-11544, LS-98753, LS-98754, NCI60_001019, SC-14983, SMR000326693, ST057264, TR-019245, 4,4'-Diamino-2,4'-stilbenedisulfonic acid, EU-0100830, FT-0614776, FT-0621477, N1662, 4,7-Epoxyisobenzofuran-1,3-dione,hexahydro-, hexahydro-4,7-epoxy-2-benzofuran-1,3-dione, N 8784, 3,6-Endoxohexahydrophthalic anhydride, exo isomer, SR-01000076037, I14-0105, SR-01000076037-1, 4,10-dioxatricyclo[5.2.1.0?,?]decane-3,5-dione, BRD-A66914119-001-04-0, 4,10-Dioxa-tricyclo[5.2.1.02,6]decane-3,5-dione, EXO-7-OXA-BICYCLO(2.2.1)-HEPTANE-2,3-DICARBOXYLIC ANHYDRIDE, 51154-98-4, demethylcantharate, Norcantharidin (6CI), D0S9QL, D0W4IL, C8-H8-O4, CID93004, ACN-046882, 5-19-05-00041 (Beilstein Handbook Reference), C069741, 4,7-epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha, 4beta, 7beta, 7a-alpha)-, 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3a-alpha,4-beta,7-beta,7a-alpha)- (9CI),

Complexity	246
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.042g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	168.148g/mol
Monoisotopic Mass	168.042g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	4
Undefined Bond Stereocenter Count	0
XLogP3	-0.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number