chempirical

3-(Dimethylamino)phenylboronic acid hydrochloride (contains varying amounts of anhydride)

C8H13BClNO2CAS 1256355-23-3201.46 g/mol

Open in Covalent MOL file
BNHOHOHCl
Boronic acidTertiary amine

Properties

Molecular formula
C8H13BClNO2
Molar mass
201.46 g/mol
Exact mass
201.0728 Da
logP
-0.15Crippen estimate
Polar surface area
43.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
1256355-23-3
SMILES
B(C1=CC(=CC=C1)N(C)C)(O)O.Cl
InChIKey
QDYZZIRCCVRLBI-UHFFFAOYSA-N
InChI
InChI=1S/C8H12BNO2.ClH/c1-10(2)8-5-3-4-7(6-8)9(11)12;/h3-6,11-12H,1-2H3;1H

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

Work with 3-(Dimethylamino)phenylboronic acid hydrochloride (contains varying amounts of anhydride)

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

4-(Dimethylamino)phenylboronic acid28611-39-453 % similar N,N-Dimethyl-m-phenylenediamine dihydrochloride3575-32-451 % similar 3-Aminophenylboronic acid hydrochloride85006-23-151 % similar (3-Aminomethylphenyl)boronic acid hydrochloride352525-94-147 % similar 3-Methylphenylboronic acid17933-03-847 % similar 3-(Dimethylamino)phenol99-07-047 % similar 3-Chloro-N,N-dimethylbenzenamine6848-13-145 % similar Dimethyl-M-toluidine121-72-244 % similar

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

Elsewhere

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