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Cibacron Blue 3G-A

CAT: 1568-C04745-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C04745-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
84166-13-2
Additionnal Information
Cibacron Blue 3G-A is an anthraquinone dye, inhibits the R46 β-lactamase with a Ki value of 1.2 uM.
Storage Conditions
3 years-20°C powder 2 years-80°C in solvent

Chemical Information

Cibacron Blue
CAS Number84166-13-2
PubChem CID172469
IUPAC Name1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Molecular FormulaC29H20ClN7O11S3
Molecular Weight774.2
XLogP4.9
Topological Polar Surface Area323
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count51
Formal Charge0
Complexity1640
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
InChIKey
YKCWQPZFAFZLBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cibacron Blue
CAS: 84166-13-2
CID: 172469
Formula: C29H20ClN7O11S3
MW: 774.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight774.2
XLogP34.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass773.0071457
Monoisotopic Mass773.0071457
Topological Polar Surface Area323 Ų
Heavy Atom Count51
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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