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Compound 1245816-10-7

CAT: 0931-TPL0064-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0064-01Size:50 mg
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CAS Number
1245816-10-7
Purity
0.997
Bioactivity
Compound 1245816-10-7, with CAS No. 1245816-10-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 1245816-10-7 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
Cc1ccc2[nH]ncc2c1B(O)O
Molecular Formula
C8H9BN2O2
Molecular Weight
175.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(5-methyl-1H-indazol-4-yl)boronic acid
CAS Number1245816-10-7
PubChem CID44119475
IUPAC Name(5-methyl-1H-indazol-4-yl)boronic acid
Molecular FormulaC8H9BN2O2
Molecular Weight175.98
Topological Polar Surface Area69.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity191
SMILES
B(C1=C(C=CC2=C1C=NN2)C)(O)O
InChI
InChI=1S/C8H9BN2O2/c1-5-2-3-7-6(4-10-11-7)8(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
InChIKey
HRURFOBSNYPWDM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-methyl-1H-indazol-4-yl)boronic acid
CAS: 1245816-10-7
CID: 44119475
Formula: C8H9BN2O2
MW: 175.98
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight175.98
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass176.0757077
Monoisotopic Mass176.0757077
Topological Polar Surface Area69.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity191
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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