chempirical

2-(N,N-Dimethylaminomethyl)phenylboronic acid

C9H14BNO2CAS 85107-53-5179.03 g/mol

Open in Covalent MOL file
BNOHHO
Boronic acidTertiary amine

Properties

Molecular formula
C9H14BNO2
Molar mass
179.03 g/mol
Exact mass
179.1118 Da
logP
-0.57Crippen estimate
Polar surface area
43.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
85107-53-5
SMILES
B(C1=CC=CC=C1CN(C)C)(O)O
InChIKey
VUDCTLOJEPCNRS-UHFFFAOYSA-N
InChI
InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3

Weigh it out

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Work with 2-(N,N-Dimethylaminomethyl)phenylboronic 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

2-Ethylphenylboronic Acid (contains varying amounts of Anhydride)90002-36-163 % similar 2-Hydroxymethylphenylboronic acid87199-14-255 % similar [2-(Bromomethyl)phenyl]boronic acid91983-14-153 % similar 2-Methoxymethylphenylboronic acid126617-98-953 % similar 2-Methylphenylboronic acid16419-60-644 % similar Dimethylbenzylamine103-83-342 % similar 2-(N,N-Dimethylsulphamoyl)benzeneboronic acid178432-25-241 % similar (2-Bromophenyl)boronic acid244205-40-141 % similar

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

Elsewhere

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