3-chloro-L-alanine
Basic information
- CAS
2731-73-9- Standard SMILES
N[C@@H](CCl)C(=O)O- InChIKey
ASBJGPTTYPEMLP-REOHCLBHSA-N- Molecular formula
- C3H6ClNO2
- Average molar mass
- 123.54 g/mol
- Monoisotopic mass
- 123.00870611
Overview
3-chloro-L-alanine is a 3-chloroalanine that has R configutation at the chiral centre. It is a L-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.
Names & identifiers
- Preferred name
- 3-chloro-L-alanine
- IUPAC
- (2R)-2-amino-3-chloropropanoic acid
- English name
- 3-Chloro-L-alanine
- Molecular formula
- C3H6ClNO2
- Molecular weight
- 123.54
Names & synonyms
3-Chloro-L-alanine2731-73-9CHEBI:17403DTXSID501336429RefChem:1067607DTXCID501766628879-656-2(R)-2-Amino-3-chloropropanoic acid(2R)-2-amino-3-chloropropanoic acidbeta-Chloro-L-alanineH-beta-Chloro-Ala-OHL-Alanine, 3-chloro-
Show more names
H-ALA(3-CL)-OHL-ALA-3-CLH-Ala(Cl)-OHH-3-Cl-Ala-OHS-3-Cl-AlanineH-Ala(Cl)-OH.HClH-ALA(BETA-CL)-OHH-B-Chloro-Ala-OHH-β-Chloro-Ala-OH
MFCD00046536Alanine, 3-chloro-, L-3-chloro-l-alaAlanine, 3-chloro-H--Chloro-Ala-OHL-.BETA.-CHLOROALANINE75RTT737SYC3H6ClNO2
Database identifiers
- CAS
2731-73-9- PubChem CID
- 439772
- DTXSID
DTXSID501336429- ChEMBL
CHEMBL51989- ChEBI
CHEBI:17403- UNII
- 75RTT737SY
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 75.3
Physicochemical properties
- Melting point
- 156 °C · 156 °C
- Boiling point
- 243.6 · 243.6±30.0 °C(Predicted)
- Density
- 1.2776 · 1.2776 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- DMSO (Slightly), Water (Slightly)
- pka
- 1.89 · 1.89±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- soluble
- CAS DataBase Reference
- 2731 · 2731-73-9
- FDA UNII
- 75 RTT737SY · 75RTT737SY
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses3-Chloro-L-alanine is an inhibitor of L-alanine aminotransferase (ALAT) and thus inhibits L-alanine production and impairs D-glucose uptake of LLC1 Lewis lung carcinoma cells.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A 3-chloroalanine that has R configutation at the chiral centre.
Suppliers
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Related reactions
4 records
Compound notes
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