(3S)-3-amino-4-methoxy-4-oxobutanoic acid
Basic information
- CAS
17812-32-7- Standard SMILES
COC(=O)[C@@H](N)CC(=O)O- InChIKey
SWWBMHIMADRNIK-VKHMYHEASA-N- Molecular formula
- C5H9NO4
- Average molar mass
- 147.13 g/mol
- Monoisotopic mass
- 147.05315777
Names & identifiers
- Preferred name
- (3S)-3-amino-4-methoxy-4-oxobutanoic acid
- IUPAC
- (3S)-3-amino-4-methoxy-4-oxobutanoic acid
- English name
- 1-Methyl L-aspartate
- Molecular formula
- C5H9NO4
- Molecular weight
- 147.13
Names & synonyms
(3S)-3-amino-4-methoxy-4-oxobutanoic acidRefChem:401357605-818-7H-Asp-OMe17812-32-7(S)-3-amino-4-methoxy-4-oxobutanoic acidL-Aspartic Acid 1-Methyl EsterMFCD00080289(3S)-3-azaniumyl-4-methoxy-4-oxobutanoateL-Aspartic acid, 1-methyl esterM03015CID 6994681
Show more names
H-L-Asp-OMeASP(OMe)L-Asp-OMeL-Asp-OMe-OHASPARTIC ACID-OME1-Methyl L-Aspartate1-MethylL-Aspartate>Asparagine Impurity 23Aspartic acid 1-methyl ester
l-aspartic acid methyl esterSCHEMBL416894DTXSID70426394SWWBMHIMADRNIK-VKHMYHEASA-NAKOS016842902AT23254CS-W018215HY-W017499
Database identifiers
- CAS
17812-32-7- PubChem CID
- 6994682
- DTXSID
DTXSID70426394- EC Number
- 605-818-7
- Nikkaji
- J21.806E
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 89.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Melting point
- 186 °C · 186 °C
- Boiling point
- 272.7 · 272.7±30.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- refractive index
- 36 ° · 36 ° (C=0.5, H2O)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Water Solubility
- Soluble in water
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- pka
- 3.45 · 3.45±0.19(Predicted)
- form
- Powder
- color
- White
- optical activity
- Consistent with structure
- CAS DataBase Reference
- 17812 · 17812-32-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2922.49 · 2922.49.8000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2922.49.8000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesAspartic Acid α-Methyl Ester is a derivative of L-Aspartic Acid, a non-essential amino acid found in food sources and dietary supplements. L-Aspartic Acid is one of the 20 proteinogenic amino acids; t he building blocks of proteins. Its conjugate base L-aspartate is an excitatory neurotransmitter in the central nervous system.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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