Basic information
- CAS
36842-73-6- Standard SMILES
Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1- InChIKey
AIQIQJGSMJPTIG-UHFFFAOYSA-N- Molecular formula
- C17H17NO4S
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.0878292
Names & identifiers
- Preferred name
- 2-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
- IUPAC
- 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
- English name
- 2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- Molecular formula
- C17H17NO4S
- Molecular weight
- 331.39
Names & synonyms
36842-73-62-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid2-Tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidMFCD00532904Oprea1_658247Oprea1_876366LBA84273SBB015151
Show more names
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-[(4-methylphenyl)sulfonyl]-
STK724331AKOS000114913AKOS016037549ST50101478EN300-00697G31578AS-871/40129508Z45557492
Database identifiers
- CAS
36842-73-6- PubChem CID
- 2787219
- EC Number
- 803-678-3
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 533
Physicochemical properties
- Boiling point
- 553.5 · 553.5±60.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- pka
- 3.3 · 3.30±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
- H302+H312+H332
Chemistry & industry
Suppliers5 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
SPECS[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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