B-(1-Methyl-1H-indol-4-yl)boronic acid

C9H10BNO2CAS 590417-56-4174.99 g/mol

Open in Covalent MOL file
NBOHOH
Boronic acid

Properties

Molecular formula
C9H10BNO2
Molar mass
174.99 g/mol
Exact mass
175.0805 Da
logP
-0.14Crippen estimate
Polar surface area
45.4 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
590417-56-4
SMILES
Cn1ccc2c(B(O)O)cccc21
InChIKey
GLLDFWAZHLTQLC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BNO2/c1-11-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6,12-13H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Boronic acid, B-(1-methyl-1H-indol-4-yl)-
  • Boronic acid, (1-methyl-1H-indol-4-yl)-
  • (1-Methyl-1H-indol-4-yl)boronic acid

Work with B-(1-Methyl-1H-indol-4-yl)boronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

B-(1-Methyl-1H-indazol-4-yl)boronic acid1001907-60-353 % similar 1-Naphthylboronic acid13922-41-344 % similar B-[2-(9H-Carbazol-9-yl)phenyl]boronic acid1189047-28-642 % similar 1-Methylindole603-76-941 % similar Indole-4-boronic acid220465-43-039 % similar Quinolin-5-ylboronic acid355386-94-638 % similar B-(1-Methyl-1H-indazol-7-yl)boronic acid1001907-59-038 % similar 1-Pyrenylboronic acid164461-18-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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