chempirical

[9-(2-Naphthalenyl)-9H-carbazole-3-yl] boronic acid

C22H16BNO2CAS 1133057-98-3337.19 g/mol

Open in Covalent MOL file
BNOHHO
Boronic acid

Properties

Molecular formula
C22H16BNO2
Molar mass
337.19 g/mol
Exact mass
337.1274 Da
logP
3.62Crippen estimate
Polar surface area
45.4 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
1133057-98-3
SMILES
B(C1=CC2=C(C=C1)N(C3=CC=CC=C32)C4=CC5=CC=CC=C5C=C4)(O)O
InChIKey
NJKCFLBYPCPLOS-UHFFFAOYSA-N
InChI
InChI=1S/C22H16BNO2/c25-23(26)17-10-12-22-20(14-17)19-7-3-4-8-21(19)24(22)18-11-9-15-5-1-2-6-16(15)13-18/h1-14,25-26H

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Names and synonyms

1 names
  • (9-(Naphthalen-2-yl)-9H-carbazol-3-yl)boronic Acid (contains varying amounts of Anhydride)

Work with [9-(2-Naphthalenyl)-9H-carbazole-3-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

9-Phenyl-9H-carbazole-3-boronic acid854952-58-274 % similar 4-(9H-Carbozol-9-yl)phenylboronic acid419536-33-765 % similar 3-(9H-Carbazol-9-yl)phenylboronic acid864377-33-364 % similar 3-Bromo-9-(2-naphthyl)carbazole934545-80-962 % similar (9-Phenyl-9H-carbazol-2-yl)boronic acid1001911-63-261 % similar B-(6,9-Diphenyl-9H-carbazol-3-yl)boronic acid1133058-06-657 % similar 9-Ethylcarbazole-3-boronic Acid669072-93-955 % similar 2-Naphthylboronic acid32316-92-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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