chempirical

2-Pyridineboronic acid N-phenyldiethanolamine ester

C15H17BN2O2CAS 662138-96-7268.12 g/mol

Open in Covalent MOL file
BONON
Boronic esterTertiary amine

Properties

Molecular formula
C15H17BN2O2
Molar mass
268.12 g/mol
Exact mass
268.1383 Da
logP
1.33Crippen estimate
Polar surface area
34.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number
662138-96-7
SMILES
B1(OCCN(CCO1)C2=CC=CC=C2)C3=CC=CC=N3
InChIKey
QDIQDVHNUYDVDD-UHFFFAOYSA-N
InChI
InChI=1S/C15H17BN2O2/c1-2-6-14(7-3-1)18-10-12-19-16(20-13-11-18)15-8-4-5-9-17-15/h1-9H,10-13H2

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Names and synonyms

1 names
  • N-Phenyldiethanolamine 2-pyridylboronate

Work with 2-Pyridineboronic acid N-phenyldiethanolamine ester

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-Phenylmorpholine92-53-549 % similar N-Phenylaza-15-crown-566750-10-547 % similar Pyridine-2-boronic acid dimethyl ester136805-54-445 % similar Pyridine-2-boronic acid pinacol ester874186-98-841 % similar 1-Phenylpyrrolidine4096-21-340 % similar N-Phenylpiperidine4096-20-239 % similar Diacetyl-N-phenyldiethanolamine19249-34-439 % similar N-Phenyldiethanolamine120-07-037 % similar

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

Elsewhere

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