(1-Methyl-1H-benzimidazol-5-yl)boronic acid
Product Information
Molecular Formula
C8H9BN2O2
Molecular Weight
175.98
Description
(1-Methyl-1H-benzimidazol-5-yl)boronic acid is utilized in the biomedical industry as a reactant in the synthesis of various pharmaceuticals. Because of its anti-proliferation effect, it is often used in the development and research of anticancer drugs.
Synonyms
(1-Methyl-1H-benzo[d]imidazol-5-yl)boronic acid; (1-methylbenzimidazol-5-yl)boronic acid; 1-Methyl-1H-benzoimidazole-5-boronic acid; 3-methylbenzimidazol-6-boronic acid; (1-methyl-1H-1,3-benzodiazol-5-yl)boronic acid; A898914; beta-(1-Methyl-1H-benzimidazol-5-yl)boronic acid; (1-Methyl-1H-benzimidazol-5-yl)boronic acid
IUPAC Name
(1-methylbenzimidazol-5-yl)boronic acid
SMILES
B(C1=CC2=C(C=C1)N(C=N2)C)(O)O
InChI
InChI=1S/C8H9BN2O2/c1-11-5-10-7-4-6(9(12)13)2-3-8(7)11/h2-5,12-13H,1H3
InChI Key
ULAHHADVEXVVEN-UHFFFAOYSA-N
Flash Point
Not applicable
Safety Information
Hazards
H315 - H318 - H335
Precautionary Statement
P261 - P280 - P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
176.0757077 g/mol
Monoisotopic Mass
176.0757077 g/mol
Topological Polar Surface Area
58.3Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
191
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
