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2-chloropropionate

ID: ALA1743205

Cas Number: 28554-00-9

PubChem CID: 11734

Product Number: W11692, Order Now?

Max Phase: Preclinical

Molecular Formula: C3H5ClO2

Molecular Weight: 108.52

Molecule Type: Small molecule

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Associated Items:

Names and Identifiers

Synonyms: 2-Chloropropionate | 2-Chloropropionic acid|2-CHLOROPROPANOIC ACID|598-78-7|Propanoic acid, 2-chloro-|Propionic acid, 2-chloro-|alpha-Chloropropionic acid|.alpha.-Chloropropionic acid|R(+)-2-Chloropropionic acid|Propionic acid, .alpha.-chloro-|(R)-(+)-2-ChloropropionicAcid|2-Chloropropionate|ADV1WUE1NB|(+/-)-2-Chloropropionic acid|.alpha.-Monochloropropionic acid|DTXSID0021545|NSC-173|Chloropropionic acid|28554-00-9|alpha-Monochloropropionic acid|Propionic acid, alpha-chloro-|HSDB 5713|NSC 173|UShow More

Canonical SMILES:  CC(Cl)C(=O)O

Standard InChI:  InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

Standard InChI Key:  GAWAYYRQGQZKCR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.3687    2.3464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    3.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  3  6  2  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

GSTZ1 Tbio Glutathione S-transferase zeta 1 (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 108.52Molecular Weight (Monoisotopic): 107.9978AlogP: 0.70#Rotatable Bonds: 1
Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.42CX Basic pKa: CX LogP: 0.88CX LogD: -2.52
Aromatic Rings: Heavy Atoms: 6QED Weighted: 0.50Np Likeness Score: 0.29

References

1.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 
2. PubChem BioAssay data set, 
3. Johnson BM, Shu YZ, Zhuo X, Meanwell NA..  (2020)  Metabolic and Pharmaceutical Aspects of Fluorinated Compounds.,  63  (12): [PMID:32182061] [10.1021/acs.jmedchem.9b01877]