3-(N-Benzylaminocarbonyl)phenylboronic acid

C₁₄H₁₄BNO₃CAS 625470-96-4255.08 g/mol

Open in Covalent MOL file

Amide Boronic acid

Properties

Molecular formula: C₁₄H₁₄BNO₃
Molar mass: 255.08 g/mol
Exact mass: 255.1067 Da
logP: 0.30Crippen estimate
Polar surface area: 69.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 4

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

625470-96-4

SMILES

B(C1=CC(=CC=C1)C(=O)NCC2=CC=CC=C2)(O)O

InChIKey

OBCLAQJSSJOSFL-UHFFFAOYSA-N

InChI

InChI=1S/C14H14BNO3/c17-14(16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)

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Names and synonyms

1 names

3-[(Benzylamino)carbonyl]phenylboronic acid

Work with 3-(N-Benzylaminocarbonyl)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

3-(Cyclopropylaminocarbonyl)phenylboronic acid850567-23-663 % similar 3-(Methylcarbamoyl)benzeneboronic acid832695-88-261 % similar 1-(Phenylmethyl) 3-boronobenzoate380430-52-457 % similar 3-Carboxyphenylboronic acid25487-66-550 % similar 3-(Pyrrolidine-1-carbonyl)phenylboronic acid723281-53-650 % similar 3-(N,N-Diethylaminocarbonyl)phenylboronic acid237413-05-749 % similar 3-(Dimethylcarbamoyl)phenylboronic acid373384-14-649 % similar 3-Acetylphenylboronic acid204841-19-049 % similar

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

Elsewhere

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