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Laccaic Acid (Technical Grade)

CAT: 0572-TRC-L300130-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L300130-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60687-93-6
Synonyms
C.I. Natural Red 25; C.I. 75450; Lac; Lac dye; Lac lake; Natural Red 25; RK Color 7LA200L; Red Lac; Rhine M; San Red LN; Shiko; Stilacred L 45; Stilacred L 5
Hazard Statement
No Data Available
Smiles
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC(=CC(=C3C2=O)O)O.CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O.C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O.C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O
Molecular Formula
C91H62N2O44
Molecular Weight
1887.45
InChI
InChI=1S/C26H19NO12.C25H17NO13.C24H16O12.C16H10O7/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32;26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30;25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29;1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39);1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39);1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36);2-4,17-19H,1H3,(H,22,23)
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Natural Red 25
CAS Number60687-93-6
PubChem CID133109320
IUPAC Name7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid;7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid;3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid;3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
Molecular FormulaC91H62N2O44
Molecular Weight1887.4
Topological Polar Surface Area874
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count45
Rotatable Bond Count18
Heavy Atom Count137
Formal Charge0
Complexity3500
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O.CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O.C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O.C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O
InChI
InChI=1S/C26H19NO12.C25H17NO13.C24H16O12.C16H10O7/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32;26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30;25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29;1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39);1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39);1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36);2-4,17-19H,1H3,(H,22,23)
InChIKey
NGZUCVGMNQGGNA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Natural Red 25
CAS: 60687-93-6
CID: 133109320
Formula: C91H62N2O44
MW: 1887.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1887.4
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count45
Rotatable Bond Count18
Exact Mass1886.2675432
Monoisotopic Mass1886.2675432
Topological Polar Surface Area874 Ų
Heavy Atom Count137
Formal Charge0
Complexity3500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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