3-(3-Benzothienyl)-D-alanine
Basic information
- CAS
111139-55-0- Standard SMILES
N[C@H](Cc1csc2ccccc12)C(=O)O- InChIKey
GAUUPDQWKHTCAX-SECBINFHSA-N- Molecular formula
- C11H11NO2S
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.05104959
Names & identifiers
- Preferred name
- 3-(3-Benzothienyl)-D-alanine
- IUPAC
- (2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid
- English name
- 2,4,5-Trimethoxybenzoic acid
- Molecular formula
- C11H11NO2S
- Molecular weight
- 221.28
Names & synonyms
3-(3-Benzothienyl)-D-alanine111139-55-0DTXSID90357535RefChem:274086DTXCID40308592D-3-BENZOTHIENYLALANINE(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acidMFCD00079683(2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acidH-beta-(3-Benzothienyl)-D-Ala-OH(R)-2-Amino-3(benzo[b]thiophen-3-yl)-propionic acidH-D-Bta-OH
Show more names
H-D-ALA(3-BZT)-OHH-D-ALA(M-BZT)-OHAKOS BBS-00003744RARECHEM AL BO 0322RARECHEM BK PT 02063-BENZOTHIENYL-D-ALANINE
d-3-benzothienyl-alanine(2R)-2-amino-3-(benzothiophen-3-yl)propanoic acid(R)-2-amino-3-(benzo[b]thiophen-3-yl)propanoic acid(R)-2-Amino-3-(benzo[b]thiophen-3-yl)propionic acidSCHEMBL1421072H--(3-Benzothienyl)-D-Ala-OHH-D-3-(3-Benzothienyl)-Ala-OH3-Benzo[b]thiophen-3-yl-D-alanine
Database identifiers
- CAS
111139-55-0- PubChem CID
- 854045
- DTXSID
DTXSID90357535- Nikkaji
- J2.185.256B
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 143 · 143-145 °C(lit.)
- Boiling point
- 300 °C · 300 °C
- Density
- 1.374 · 1.374±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- pka
- 2.23 · 2.23±0.10(Predicted)
- CAS DataBase Reference
- 111139 · 111139-55-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 2934999090 · 2934999090
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
- 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
UsesD-3-Benzothienylalanine is a useful intermediate used in the preparation of enantiopure L-benzofuranyl- and L-benzothienyl alanines.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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