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Compound EN300-135458

CAT: 0931-TPL0443-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0443-01Size:200 mg
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CAS Number
1073355-14-2
Bioactivity
Compound EN300-135458, with CAS No. 1073355-14-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound EN300-135458 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CC1(C)OB(OC1(C)C)C1=CC2=NON=C2C=C1
Molecular Formula
C12H15BN2O3
Molecular Weight
246.07
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2,1,3-Benzoxadiazole-5-boronic acid, pinacol ester
CAS Number1073355-14-2
PubChem CID46738004
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzoxadiazole
Molecular FormulaC12H15BN2O3
Molecular Weight246.07
Topological Polar Surface Area57.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity321
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=NON=C3C=C2
InChI
InChI=1S/C12H15BN2O3/c1-11(2)12(3,4)17-13(16-11)8-5-6-9-10(7-8)15-18-14-9/h5-7H,1-4H3
InChIKey
MQXANAGMQAYTMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,1,3-Benzoxadiazole-5-boronic acid, pinacol ester
CAS: 1073355-14-2
CID: 46738004
Formula: C12H15BN2O3
MW: 246.07
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.07
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass246.1175725
Monoisotopic Mass246.1175725
Topological Polar Surface Area57.4 Ų
Heavy Atom Count18
Formal Charge0
Complexity321
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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GTR19270227-01Compound EN300-24520
GTR19270223-01Compound EN300-113927
GTR19270222-01Compound EN300-219925
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