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C₉H₉BrN₂O₃CAS 188011-69-0273.09 g/mol

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Amide Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₉BrN₂O₃
Molar mass: 273.09 g/mol
Exact mass: 271.9797 Da
logP: 1.65Crippen estimate
Polar surface area: 79.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed98.5% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

188011-69-0

SMILES

C1=CC(=NC=C1Br)NC(=O)CCC(=O)O

InChIKey

XFYYQDHEDOXWGA-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

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Names and synonyms

1 names

4-((5-Bromo-2-pyridinyl)amino)-4-oxobutanoic acid

Work with Bikinin

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-Acetamido-5-bromopyridine7169-97-355 % similar 2-(5-Bromopyridin-2-yl)acetic acid192642-85-651 % similar 4-Bromo-γ-oxobenzenebutanoic acid6340-79-045 % similar 3-(4-Bromophenyl)propionic acid1643-30-745 % similar 2-(Boc-amino)-5-bromopyridine159451-66-845 % similar 4-(4-Bromophenyl)butanoic acid35656-89-443 % similar 5-Bromo-2-hydrazinopyridine77992-44-041 % similar 5-Bromopyridine-2-carboxylic acid30766-11-141 % similar

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

Elsewhere

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