Basic information
- CAS
40312-30-9- Standard SMILES
COc1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1- InChIKey
IQHWZRXYZAPXKD-UHFFFAOYSA-N- Molecular formula
- C16H17NO2S
- Average molar mass
- 287.4 g/mol
Names & identifiers
- Preferred name
- 3-(4-Methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
- IUPAC
- (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
- English name
- Methanone, (2-aMino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)(4-Methoxyphenyl)-
- Molecular formula
- C16H17NO2S
- Molecular weight
- 287.38
Names & synonyms
40312-30-93-(4-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amineRefChem:493196998-005-4(2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methoxyphenyl)methanone(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(4-methoxyphenyl)methanoneMFCD00427061(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanoneMethanone, (2-aMino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)(4-Methoxyphenyl)-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)(4-methoxyphenyl)methanoneCambridge id 6104527Oprea1_040122
Show more names
(2-Amino-4,5,6,7-tetrahydro-3-benzothienyl)(4-methoxyphenyl)methanone(2-Amino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)(4-methoxyphenyl)methanone(2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-(4-methoxyphenyl)methanone
Oprea1_462018CHEMBL294682SCHEMBL4060800IQHWZRXYZAPXKD-UHFFFAOYSA-NBBL007821STK279947ZINC00224610AKOS000511407
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
- 354
Physicochemical properties
- Melting point
- 120 · 120-122 °C
- Boiling point
- 529.5 · 529.5±50.0 °C(Predicted)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- pka
- -1.17 · -1.17±0.20(Predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers5 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [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]
上海研邦医药科技有限公司15618536883 · [email protected]
Related reactions
3 records
Compound notes
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