AG001BY4

1400-62-0 | Orcein (Synthetic)

AG001BY4

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CAS Number	1400-62-0
Catalog Number	AG001BY4(AGN-PC-0PP73I)
Chemical Name	Orcein (Synthetic)
EC Number	215-750-6
IUPAC Name	8-(2,4-dihydroxy-6-methylanilino)-2-(2,4-dihydroxy-6-methylphenyl)imino-7-hydroxy-1,9-dimethyldibenzofuran-3-one
InChI	InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3
InChI Key	QFIIYGZAUXVPSZ-UHFFFAOYSA-N
MDL Number	MFCD00062310
Molecular Formula	C28H24N2O7
Molecular Weight	500.4994
NSC Number	610930
SMILES	CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=c2oc3=CC(=O)C(Nc4c(C)cc(O)cc4O)=C(C)c3c12
Synonyms	orcein, PAcein, Orcein, Pacein, 1400-62-0, NSC610930, Orcein, pure, CHEBI:90290, NSC-610930, W-201188, 2,8-bis(2,4-dihydroxy-6-methyl-anilino)-1,9-dimethyl-dibenzofuran-3,7-dione, 2,8-bis(2,4-dihydroxy-6-methylanilino)-1,9-dimethyldibenzofuran-3,7-dione, 2,8-bis(2,4-dihydroxy-6-methylanilino)-1,9-dimethyldibenzo[b,d]furan-3,7-dione, UNII-655WAW52F4, EINECS 215-750-6, AC1NTQKG, C.I. Natural Red 28, NCIStruc1_000110, NCIStruc2_001941, CHEMBL1418094, 655WAW52F4, ZINC1611596, CCG-38289, MFCD00062310, NCGC00014927, NCI610930, AKOS024348924, MCULE-4944628462, NCGC00014927-02, NCGC00098027-01, AN-49147, NCI60_004804, ST50826392, 400O620, J-007349, 2,4-dihydroxy-6-methylphenylamino)-1,9-dimethyldibenzo[b,d]furan-3,7-dione, 2,8-bis[(2,4-dihydroxy-6-methylphenyl)amino]-1,9-dimethylbenzo[1,2-b]benzo[1,2 -d]furan-3,7-dione, 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0;{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione, 4,12-bis[(2,4-dihydroxy-6-methylphenyl)amino]-3,13-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1,3,6,9,12-pentaene-5,11-dione, Orcein 1g, Orcein (Synthetic), Orcein - 1G 1g, Orcein for microscopy 5gm, 2,2-Dimethyl-1,3-benzodioxole, ZINC01611596, CID5386447, NSC 610930, O0061, 220751-92-8, 3,7-Dibenzofurandione, 2,8-bis[(2,4-dihydroxy-6-methylphenyl)amino]-9a,9b-dihydro-1,9-dimethyl-,

Complexity	1010
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	500.158g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	500.507g/mol
Monoisotopic Mass	500.158g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	152A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362
UN Code

Certificate of Analysis

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