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Acid Blue 45 (Technical Grade)

CAT: 0572-TRC-A189833-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A189833-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2861-02-1
Hazard Statement
May be harmful if swallowed.
Smiles
[Na+].[Na+].Nc1cc(c(O)c2C(=O)c3c(N)cc(c(O)c3C(=O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
Molecular Formula
C14H8N2O10S2Na2
Molecular Weight
474.33
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Acid Blue 45
CAS Number2861-02-1
PubChem CID72278
IUPAC Namedisodium;4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonate
Molecular FormulaC14H8N2Na2O10S2
Molecular Weight474.3
Topological Polar Surface Area258
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity791
SMILES
C1=C(C2=C(C(=C1S(=O)(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C=C3N)S(=O)(=O)[O-])O)N.[Na+].[Na+]
InChI
InChI=1S/C14H10N2O10S2.2Na/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26;;/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey
WSALIDVQXCHFEG-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Acid Blue 45
CAS: 2861-02-1
CID: 72278
Formula: C14H8N2Na2O10S2
MW: 474.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count0
Exact Mass473.94157537
Monoisotopic Mass473.94157537
Topological Polar Surface Area258 Ų
Heavy Atom Count30
Formal Charge0
Complexity791
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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