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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
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
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 108.52 | Molecular Weight (Monoisotopic): 107.9978 | AlogP: 0.70 | #Rotatable Bonds: 1 |
Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.42 | CX Basic pKa: ┄ | CX LogP: 0.88 | CX LogD: -2.52 |
Aromatic Rings: ┄ | Heavy Atoms: 6 | QED Weighted: 0.50 | Np 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] |