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Naphthol AS-BI glucuronide

CAT: 0931-TSW-00123-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TSW-00123-01Size:100 mg
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CAS Number
37-87-6
Bioactivity
Naphthol AS-BI glucuronide is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
Smiles
O=C(C1=CC2=C(C=CC(Br)=C2)C=C1O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]([C@H]3O)C(O)=O)NC(C=CC=C4)=C4OC
Molecular Formula
C24H22BrNO9
Molecular Weight
548.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-naphthol AS BI-beta-D-glucuronide

2-naphthol AS BI-beta-D-glucuronide is a beta-D-glucosiduronic acid having a 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid, an aromatic ether, an organobromine compound and a naphthalenecarboxamide.

CAS Number37-87-6
PubChem CID16219726
IUPAC Name(2S,3S,4S,5R,6S)-6-[6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC24H22BrNO9
Molecular Weight548.3
XLogP2.8
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity757
SMILES
COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)/t18-,19-,20+,21-,24+/m0/s1
InChIKey
ACOOAEDFQKSZTC-NABGWTBKSA-N
Chemical Structure
2D Structure
2D structure of 2-naphthol AS BI-beta-D-glucuronide
CAS: 37-87-6
CID: 16219726
Formula: C24H22BrNO9
MW: 548.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.3
XLogP32.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass547.04779
Monoisotopic Mass547.04779
Topological Polar Surface Area155 Ų
Heavy Atom Count35
Formal Charge0
Complexity757
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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