Basic information
- CAS
4651-72-3- Standard SMILES
Nc1sc2c(c1C(=O)c1ccccc1)CCCC2- InChIKey
QJCQJXOEXKINTC-UHFFFAOYSA-N- Molecular formula
- C15H15NOS
- Average molar mass
- 257.4 g/mol
- Monoisotopic mass
- 257.0874351
Names & identifiers
- Preferred name
- 3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
- IUPAC
- (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone
- English name
- (2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHEN-3-YL)-PHENYL-METHANONE
- Molecular formula
- C15H15NOS
- Molecular weight
- 257.35
Names & synonyms
3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amineRefChem:497938856-355-44651-72-3(2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-phenyl-methanone(2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(phenyl)methanoneMFCD00450864(2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(phenyl)methanone(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)(phenyl)methanone(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanoneMethanone, (2-amino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)phenyl-2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[b]thiophene
Show more names
2-AMino-3-benzoyl-4,5-tetraMethylenethiophene(2-Amino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)phenylmethanone(2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-phenylmethanone(2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-phenyl-methanone(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenyl-methanone
QJCQJXOEXKINTC-UHFFFAOYSA-N2-amino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl phenylketone; 2-Amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[b]thiophene; 2-Amino-3-benzoyl-4,5-tetramethylenethiophene; 3-Benzoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-amine;SMR000177105Enamine_005544Oprea1_559936Oprea1_706278CBDivE_004299MLS000552869
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 155 · 155-156 °C
- Boiling point
- 500.3 · 500.3±50.0 °C(Predicted)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- pka
- -0.59 · -0.59±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H317-H412-H315-H319-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501-P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H317-H412-H315-H319-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(phenyl)methanone is an intermediate of Bentazepam (29462-18-8) which possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties. (2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(phenyl)methanone is also used in the synthesis of thieno[2,3-d]pyrimidines and pyrrolo[3,4-b]quinoxalines as antimicrobial agents.
Suppliers8 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
4 records
Compound notes
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