chempirical

Ethyl (3S)-4-bromo-3-hydroxybutanoate

C6H11BrO3CAS 95537-36-3211.05 g/mol

Open in Covalent MOL file
OOOHBr
AlcoholAlkyl halideEster

Properties

Molecular formula
C6H11BrO3
Molar mass
211.05 g/mol
Exact mass
209.9892 Da
logP
0.70Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
95537-36-3
SMILES
CCOC(=O)C[C@H](O)CBr
InChIKey
AIZRKZQHJNWBEI-YFKPBYRVSA-N
InChI
InChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1

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

Names and synonyms

4 names
  • Butanoic acid, 4-bromo-3-hydroxy-, ethyl ester, (3S)-
  • Butanoic acid, 4-bromo-3-hydroxy-, ethyl ester, (S)-
  • (S)-4-Bromo-3-hydroxybutanoic acid ethyl ester
  • (-)-Ethyl 4-bromo-3-hydroxybutyrate

Work with Ethyl (3S)-4-bromo-3-hydroxybutanoate

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

Diethyl 3-hydroxyglutarate32328-03-376 % similar Ethyl 4-chloro-3-hydroxybutyrate10488-69-465 % similar (±)-Ethyl 3-hydroxyhexanoate2305-25-165 % similar Ethyl (3S)-4-chloro-3-hydroxybutanoate86728-85-065 % similar Ethyl (R)-4-cyano-3-hydroxybutyrate141942-85-061 % similar Ethyl 3-hydroxybutyrate35608-64-156 % similar Ethyl 3-hydroxybutyrate5405-41-456 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-456 % similar

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

Elsewhere

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