ChemFOnt: Showing chemical card for (S)-2-Chloropropionic acid (CFc000225285)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:31 UTC

Chemfont ID

CFc000225285

Molecule Identification

Common Name

(S)-2-Chloropropionic acid

Definition

2-Chloropropionic acid, also known as 2-chloropropanoate, belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. Based on a literature review a significant number of articles have been published on 2-Chloropropionic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloropropionate	Generator
2-Chloropropanoate	HMDB
2-Chloropropionic acid, (S)-isomer	HMDB
2-Chloropropionic acid, sodium salt	HMDB
Sodium-2-chloropropionate	HMDB

Chemical Formula

C₃H₅ClO₂

Average Molecular Weight

108.52

Monoisotopic Molecular Weight

107.9978071

IUPAC Name

2-chloropropanoic acid

Traditional Name

2-chloropropionic acid

CAS Registry Number

Not Available

SMILES

CC(Cl)C(O)=O

InChI Identifier

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

InChI Key

GAWAYYRQGQZKCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Alpha-halocarboxylic acids and derivatives

Direct Parent

Alpha-halocarboxylic acids

Alternative Parents

Substituents

Alpha-halocarboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	155 g/L	ALOGPS
logP	0.8	ALOGPS
logP	0.88	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	21.89 m³·mol⁻¹	ChemAxon
Polarizability	9.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245078

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Chloropropionic acid

METLIN ID

Not Available

PubChem Compound

11734

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-Chloropropionic acid (CFc000225285)

MOL for CFc000225285 ((S)-2-Chloropropionic acid)

3D MOL for CFc000225285 ((S)-2-Chloropropionic acid)

3D SDF for CFc000225285 ((S)-2-Chloropropionic acid)

3D-SDF for CFc000225285 ((S)-2-Chloropropionic acid)

PDB for CFc000225285 ((S)-2-Chloropropionic acid)

3D PDB for CFc000225285 ((S)-2-Chloropropionic acid)

SMILES for CFc000225285 ((S)-2-Chloropropionic acid)

INCHI for CFc000225285 ((S)-2-Chloropropionic acid)

Structure for CFc000225285 ((S)-2-Chloropropionic acid)

3D Structure for CFc000225285 ((S)-2-Chloropropionic acid)