(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
Basic information
- CAS
3685-51-6- Standard SMILES
[NH3+][C@@H](Cc1ccsc1)C(=O)[O-]- InChIKey
VOIZSAUUYAGTMS-LURJTMIESA-N- Molecular formula
- C7H9NO2S
- Average molar mass
- 171.22 g/mol
- Monoisotopic mass
- 171.0353997
Overview
See also: (alphaS)-alpha-Amino-3-thiophenepropanoic acid (preferred).
Names & identifiers
- Preferred name
- (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
- IUPAC
- (2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
- English name
- L-3-Thienylalanine
- Molecular formula
- C7H9NO2S
- Molecular weight
- 171.22
Names & synonyms
(S)-2-amino-3-(thiophen-3-yl)propanoic acidH-3-Thi-OHH-THI(3)-OHL-3-ThienylalanineH-ALA(3-THIENYL)-OHRARECHEM BK PT 0215H-3-ALA(3-THIENYL)-OH-(3-Thienyl)-L-alanine3-Thien-3-yl-L-alanine3-Thein-3-yl-L-alanine
Database identifiers
- CAS
3685-51-6- PubChem CID
- 6946679
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Boiling point
- 320.3 · 320.3±32.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- pka
- 2.23 · 2.23±0.10(Predicted)
- form
- solid
- color
- off white
- optical activity
- -32.068 ° · -32.068°(C=0.01g/ml H2O)
- InChI
- 1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
- InChIKey
- VOIZSAUUYAGTMS-LURJTMIESA-N
- SMILES
- N[C@@H](Cc1ccsc1)C(O)=O
- CAS DataBase Reference
- 3685 · 3685-51-6(CAS DataBase Reference)
- FDA UNII
- 8 M2770HBC · A8M2770HBC
- UNSPSC Code
- 12352209 · 12352209
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
- wgk
- WGK 3
- hs_code
- 2934999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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