2-Benzothiazolamine, 6-(methylsulfonyl)-
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Basic information
- CAS
17557-67-4- Standard SMILES
CS(=O)(=O)c1ccc2nc(N)sc2c1- InChIKey
ZYHNHJAMVNINSY-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2S2
- Average molar mass
- 228.3 g/mol
- Monoisotopic mass
- 228.0027195
Names & identifiers
- Preferred name
- 2-Benzothiazolamine, 6-(methylsulfonyl)-
- IUPAC
- 6-methylsulfonyl-1,3-benzothiazol-2-amine
- English name
- Pramipexole Impurity 23
- Molecular formula
- C8H8N2O2S2
- Molecular weight
- 228.29
Names & synonyms
17557-67-42-Amino-6-(methylsulfonyl)benzothiazole2-Benzothiazolamine, 6-(methylsulfonyl)-6-(Methylsulfonyl)-2-benzothiazolamine2-Aminobenzothiazole-6-methyl sulfoneEINECS 241-537-22-Aminobenzothiazolyl-6 methyl sulfone6-Methylsulphonylbenzothiazol-2-ylamineDTXSID40517962-Amino-6-[methylsulfonyl]benzothiazoleRefChem:465556DTXCID7030351
Show more names
SKA 16AURORA 8319AKOS BBS-00006406TbPTR1 inhibitor 2LABOTEST-BB LT00080641Pramipexole Impurity 33TbPTR1 inhibitor 2, 10 mM in DMSO2-Amino-6-Methisulfonylbenzothiazole6-(methylsulfonyl)-2-benzothiazolamin
241-537-26-(methylsulfonyl)-1,3-benzothiazol-2-amine6-methylsulfonyl-1,3-benzothiazol-2-amine2-Amino-6-methylsulfonylbenzothiazole6-methanesulfonyl-1,3-benzothiazol-2-amineMFCD001791336-(methylsulfonyl)benzo[d]thiazol-2-amineCHEMBL432942
Database identifiers
- CAS
17557-67-4- PubChem CID
- 87152
- DTXSID
DTXSID4051796- ChEMBL
CHEMBL432942- UNII
- JVA34UM59P
- EC Number
- 241-537-2
- Nikkaji
- J37.328A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 223 °C · 223 °C (dec.)(lit.)
- Boiling point
- 500.8 · 500.8±56.0 °C(Predicted)
- Density
- 1.518 · 1.518±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 1.99 · 1.99±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- CAS DataBase Reference
- 17557 · 17557-67-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 2 · 2-Benzothiazolamine, 6-(methylsulfonyl)- (17557-67-4)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P310-P305+P351+P338
- Hazard Codes
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DL0863408
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2934208090
- Toxicity
- mouse,LD50,intraperitoneal,50mg/kg (50mg/kg),BEHAVIORAL: EXCITEMENTBEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,National Technical Information Service. Vol. OTS0534339,
- risk_code
- 36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,Xn
- safety_code
- 26-36-36/37/39-22
- hazard_class
- 6.1
- packing_group
- Ⅲ
- Hazard statements
- H301-H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Benzothiazolamine, 6-(methylsulfonyl)-: INACTIVE
Applications
Uses2-Amino-6-(Methylsulfonyl)benzothiazole is used in preparation of benzothiazole carboxamides as RIG-1 agonists for treatment cell proliferation disorders.
Upstream & downstream products
Downstream products
Related reactions
11 records
Compound notes
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