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Compound 53857-58-2

CAT: 0931-TPL0178-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0178-01Size:100 mg
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CAS Number
53857-58-2
Purity
0.9816
Bioactivity
Compound 53857-58-2, with CAS No. 53857-58-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound 53857-58-2 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
BrC1=CC=CC2=CNN=C12
Molecular Formula
C7H5BrN2
Molecular Weight
197.035
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

7-Bromo-1H-indazole
CAS Number53857-58-2
PubChem CID20323899
IUPAC Name7-bromo-1H-indazole
Molecular FormulaC7H5BrN2
Molecular Weight197.03
XLogP2.2
Topological Polar Surface Area28.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity129
SMILES
C1=CC2=C(C(=C1)Br)NN=C2
InChI
InChI=1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
InChIKey
KMHHWCPTROQUFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Bromo-1H-indazole
CAS: 53857-58-2
CID: 20323899
Formula: C7H5BrN2
MW: 197.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.03
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass195.96361
Monoisotopic Mass195.96361
Topological Polar Surface Area28.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity129
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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