ethyl (6S)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic information
- CAS
76981-71-0- Standard SMILES
CCOC(=O)c1c(N)sc2c1CC[C@H](C)C2- InChIKey
WSOISFMHBFFWRQ-ZETCQYMHSA-N- Molecular formula
- C12H17NO2S
- Average molar mass
- 239.34 g/mol
- Monoisotopic mass
- 239.09799996
Names & identifiers
- Preferred name
- ethyl (6S)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl (6S)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
- Molecular formula
- C12H17NO2S
- Molecular weight
- 239.33
Names & synonyms
ethyl (6S)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSCHEMBL21247239AURORA 2632AKOS B000473AKOS BBS-00006560BUTTPARK 128\48-15CHEMBRDG-BB 3000473TIMTEC-BB SBB000786ART-CHEM-BB B000473ethyl (6S)-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothioph...ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carethyl 2-amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
Database identifiers
- CAS
76981-71-0- PubChem CID
- 700704
- DTXSID
DTXSID10998262
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Melting point
- 110 ℃ · 110℃ (ethanol )
- Boiling point
- 408.4 · 408.4±45.0 °C(Predicted)
- Density
- 1.182 · 1.182±0.06 g/cm3(Predicted)
- RTECS
- 9603650 · DL9603650
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 0.54 · 0.54±0.40(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
- InChIKey
- WSOISFMHBFFWRQ-UHFFFAOYSA-N
- SMILES
- C12CC(C)CCC=1C(C(OCC)=O)=C(N)S2
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
- 29349990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 3/7-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2-Amino-6-methyl-4,5,6,7-tetrahydro-benzothiophene-3-carboxylic acid ethyl ester can be used as a pharmaceutical intermediate for pharmaceutical synthesis and experimental research.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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