chempirical

(βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid

C12H12O3CAS 865233-35-8204.23 g/mol

Open in Covalent MOL file
OHOOH
AlkyneCarboxylic acidPhenol

Properties

Molecular formula
C12H12O3
Molar mass
204.23 g/mol
Exact mass
204.0786 Da
Melting point
127 °C
logP
1.97Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

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
865233-35-8
SMILES
CC#C[C@@H](CC(=O)O)c1ccc(O)cc1
InChIKey
QFYGPUAIMQUIOO-JTQLQIEISA-N
InChI
InChI=1S/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Benzenepropanoic acid, 4-hydroxy-β-1-propyn-1-yl-, (βS)-
  • Benzenepropanoic acid, 4-hydroxy-β-1-propynyl-, (βS)-
  • (3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
  • (S)-3-(4-Hydroxyphenyl)hex-4-ynoic acid

Work with (βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic 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

4-Hydroxyphenylacetic acid156-38-743 % similar Phloretic acid501-97-341 % similar 2-(4-Hydroxyphenyl)propionic acid938-96-540 % similar Glycin122-87-240 % similar (4-Hydroxyphenoxy)acetic acid1878-84-840 % similar 3-Phenylbutyric acid4593-90-240 % similar 4-Hydroxybenzenebutanoic acid7021-11-640 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-339 % similar

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

Same formula

Ethyl (2E)-4-oxo-4-phenyl-2-butenoate15121-89-8 Ethyl (2E)-4-oxo-4-phenyl-2-butenoate17450-56-5 Benzyl 3-oxocyclobutanecarboxylate198995-91-4 3-Methylbenzofuran-2-carboxylic acid ethyl ester22367-82-4 4-tert-Butylphthalic anhydride32703-79-0 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-8 7-Ethoxy-4-methylcoumarin87-05-8

Elsewhere

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