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CYP1B1-IN-5

CAT: 0013-GTR19212439-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212439-01Size:1 mg
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Description
CYP1B1-IN-5 is a highly selective and potent inhibitor of cytochrome P450 1B1, exhibiting an IC50 value of 4.7 nM. This compound is a valuable research tool for investigating CYP1B1's role in metabolism-related diseases, including cancer chemoprevention and drug metabolism studies, in both cellular and animal models.
CAS Number
176442-56-1
Product Name Alternative
CYP1B1
Field of Research
Metabolism Research
Purity
97.66% (May vary between batches)
Solubility
DMSO:5.63 mg/mL (16.13 mM)
Smiles
O=C1OC (=NC=2C1=CC=CC2) C3=CC=C (I) C=C3
Molecular Formula
C14H8INO2
Molecular Weight
349.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cyp1B1-IN-5
CAS Number176442-56-1
PubChem CID918856
IUPAC Name2-(4-iodophenyl)-3,1-benzoxazin-4-one
Molecular FormulaC14H8INO2
Molecular Weight349.12
XLogP3.6
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity361
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)I
InChI
InChI=1S/C14H8INO2/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(17)18-13/h1-8H
InChIKey
WQHAEZGAZWZFHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyp1B1-IN-5
CAS: 176442-56-1
CID: 918856
Formula: C14H8INO2
MW: 349.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.12
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass348.95998
Monoisotopic Mass348.95998
Topological Polar Surface Area38.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity361
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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