Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic information
- CAS
119004-72-7- Standard SMILES
COC(=O)c1c(N)sc2c1CCC(c1ccccc1)C2- InChIKey
BVXJDKFMMQTUGI-UHFFFAOYSA-N- Molecular formula
- C16H17NO2S
- Average molar mass
- 287.4 g/mol
- Monoisotopic mass
- 287.09799996
Names & identifiers
- Preferred name
- Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- methyl 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 methyl ester
- Molecular formula
- C16H17NO2S
- Molecular weight
- 287.38
Names & synonyms
119004-72-7Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateDTXSID40345285RefChem:354078DTXCID90296359methyl 2-amino-6-phenyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateMFCD019220292-amino-6-phenyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl esterMethyl 2-amino-6-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate2-Amino-6-phenyl-4,5,6,7-tetrahydrobenzo[b]-thiophene-3-carboxylic acid methyl esterBenzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-phenyl-, methyl esterBVXJDKFMMQTUGI-UHFFFAOYSA-N
Show more names
methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-camethyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate(SALTDATA: FREE)
CHEMBRDG-BB 3000482CBMicro_046764Oprea1_846815SCHEMBL4227925AKOS B000482ART-CHEM-BB B000482ALBB-001800BBL016117
Database identifiers
- CAS
119004-72-7- PubChem CID
- 603397
- DTXSID
DTXSID40345285- EC Number
- 672-039-7
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- storage temp.
- 2 · 2-8°C, protect from light
- Appearance
- White to off-white Solid
- 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
- 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.
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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