Ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic information
- CAS
350997-36-3- Standard SMILES
CCOC(=O)c1c(N)sc2c1CCC(c1ccccc1)C2- InChIKey
QQEZPAFQKVECBA-UHFFFAOYSA-N- Molecular formula
- C17H19NO2S
- Average molar mass
- 301.4 g/mol
Names & identifiers
- Preferred name
- Ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- 2-Amino-6-phenyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
- Molecular formula
- C17H19NO2S
- Molecular weight
- 301.4
Names & synonyms
350997-36-3ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateEthyl 2-amino-6-phenyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateMFCD019936342-Amino-6-phenyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl esterBIM-0030703.P001AK-968/40776763CBMicro_030670Oprea1_017747SCHEMBL21333625AKOS B000939ART-CHEM-BB B000939
Show more names
ethyl 2-amino-6-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
ALBB-001801BBL016099SBB019646STK317642AKOS000304281SY081006VS-05137CS-0298879
Database identifiers
- CAS
350997-36-3- Nikkaji
- J2.665.987F
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Melting point
- 101 · 101-103 °C(Solv: ethanol (64-17-5))
- Boiling point
- 482 · 482.0±45.0 °C(Predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- pka
- 0.47 · 0.47±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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