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AKR1C1-IN-1

CAT: 0931-T14151-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T14151-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4906-68-7
Target
Others, NADPH, Reductase
Related Pathways
Metabolism, Endocrinology/Hormones, Others
Purity
0.9946
Bioactivity
AKR1C1-IN-1 is a human 20α-hydroxysteroid dehydrogenase (AKR1C1) inhibitor (Ki: 4 nM for AKR1C1) .
Smiles
OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Molecular Formula
C13H9BrO3
Molecular Weight
293.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Bromo-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
CAS Number4906-68-7
PubChem CID268734
IUPAC Name3-bromo-2-hydroxy-5-phenylbenzoic acid
Molecular FormulaC13H9BrO3
Molecular Weight293.11
XLogP4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity276
SMILES
C1=CC=C(C=C1)C2=CC(=C(C(=C2)Br)O)C(=O)O
InChI
InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
InChIKey
XVZSXNULHSIRCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
CAS: 4906-68-7
CID: 268734
Formula: C13H9BrO3
MW: 293.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.11
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass291.97351
Monoisotopic Mass291.97351
Topological Polar Surface Area57.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity276
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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