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1744-22-5 structure

riluzole

Iupac Name:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CAS No.:1744-22-5
EINECS(EC#): 605-724-6
Molecular Weight:234.196
Molecular Formula:C8H5F3N2OS (isomer)
1. Names and Identifiers
1.1 Synonyms

2-amino-6-(trifluoromethoxy) benzothiazole 2-amino-6-(trifluoromethoxy)-1,3-benzothiazole 2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole 97% 2-Amino-6-(trifluoromethoxy)-1,3-benzothiazole97% 2-amino-6-(trifluoromethoxy)benzo[d]thiazole 2-amino-6-(trifluoromethoxy)benzothiazole 2-amino-6-(trifluoromethoxy)-benzothiazole 2-amino-6-(trifluoromethoxyl)benzothiazole 2-amino-6-trifluoro- methoxybenzothiazole 2-amino-6-trifluoromethoxy-benzothiazol 2-amino-6-trifluoromethoxybenzothiazole 2-amino-6-trifluoromethoxy-benzothiazole 2-benzothiazolamine, 6-(trifluoromethoxy)- 2-benzothiazolamine,6-(trifluoromethoxy)- 4CA-1092 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine 6-(trifluoromethoxy)-2-aminobenzothiazole 6-(trifluoromethoxy)-2-amino-benzothiazole 6-(trifluoromethoxy)-2-benzothiazolamin 6-(Trifluoromethoxy)-2-benzothiazolamine, PK-26124, RP-54274, Rilutek 6-(trifluoromethoxy)benzo[d]thiazol-2-amine 6-(trifluoromethoxy)benzothiazol-2-amine 6-(trifluoromethoxy)benzothiazole-2-ylamine 6-trifluoromethoxy-1,3-benzothiazol-2-ylamine 6-trifluoromethoxy-2-amino-benzothiazole 6-trifluoromethoxybenzo[d]thiazol-2-amine 6-trifluoromethoxy-benzothiazol-2-ylamine 6-trifluoromethoxybenzothiazol-2-ylamine 6-trifluoromethoxybenzothiazole-2-yl-amine 7LJ087RS6F A13951 AB0012884 ABP000632 AC1L1JJL AC1Q530H AC-730 AJ-08278 AKOS000265071 ALBB-006046 amino-2 trifluoromethoxy-6 benzothiazole [french] amino-2trifluoromethoxy-6benzothiazole AN-6550 BB_SC-4839 BBL013272 BC219019 bdbm30705 benzothiazole, 2-amino-6-trifluoromethoxy- bf-37 BIDD:GT0055 BIO1_000416 BIO1_000905 BIO1_001394 BIOMOL-NT_000245 BPBIO1_000037 BPBIO1_000837 BRD-K21283037-001-02-5 BRD-K21283037-003-03-9 BSPBIO_000033 BUTTPARK 13\02-09 C07937 c8h5f3n2os CBI-BB ZERO/001785 CCG-39528 chebi:8863 CHEMBL744 cid_5070 CJ-00110 CS-2156 D00775 D0H0KB DB00740 DB-030335 dsstox_rid_80739 DTXSID3045192 EN300-23782 EU-0101064 FT-0082997 FTALBRSUTCGOEG-UHFFFAOYSA-N HMS1773G08 HMS2089O19 HMS2094G07 HMS2233E14 HMS3263E10 HMS3371A09 HY-B0211 I01-2084 J10184 J10441 KS-00000W6R KS-5231 LOPAC0_001064 lopac-r-116 LS-40688 mfcd00210213 MLS000069369 MOLPORT-000-151-262 NCGC00015882-01 NCGC00015882-02 NCGC00015882-03 NCGC00015882-04 NCGC00015882-05 NCGC00015882-06 NCGC00015882-07 NCGC00015882-08 NCGC00015882-09 NCGC00015882-10 NCGC00015882-11 NCGC00015882-12 NCGC00015882-13 NCGC00023141-02 NCGC00023141-04 NCGC00023141-05 NCGC00023141-06 NCGC00261749-01 nsc-753433 OPERA_ID_548 pk-26124 pk-26124, rp-54274, rilutek, riluzole PRESTWICK0_000167 prestwick-03a08 PRESTWICK1_000167 PRESTWICK2_000167 PRESTWICK3_000167 r-116 rilutek rilutek (tn) rilutek|||rilutor|||6-(trifluoromethoxy)-2-benzothiazolamine rilutor riluzol riluzol [inn-spanish] riluzole (jan/usan/inn) riluzole [usan:inn] RILUZOLE GLUTAMATE RELEASE INH riluzole hcl Riluzole(GMPofSFDA) riluzole, solid riluzolum riluzolum [inn-latin] rp 54274 RP28111 rp-54274 SBB012436 SBI-0051034.P002 SC-18839 SC-64630 SCHEMBL78905 smr000058231 SPBIO_000599 SPBIO_001954 SPECTRUM2_000550 ST038494 ST068834 ST24029598 STK503686 tocris-0768 tox21_110252 tox21_110252_1 tox21_501064 unii-7lj087rs6f VU0239571-11 Z166605314 ZB000641 ZERO/001785 ZINC6481

1.2 Inchi
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
1.3 InChkey
FTALBRSUTCGOEG-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N
2. 3D Conformer
3. Properties
3.1 Appearance
Powder.
3.2 Density
1.572
3.3 Melting Point
116-118°C
3.4 Boiling Point
296.3 ºC at 760 mmHg
3.5 Vapour
0.00145mmHg at 25°C
3.6 Flash Point
133 ºC
3.7 Solubility
DMSO: ≥25 mg/mL
3.8 Color/Form
white
3.9 Other physical and chemical properties
Solid
3.10 HS Code
29342000
3.11 Storage temp
Store at room temperature in a tightly sealed container.
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R25
4.2 Safety Statements
S45
4.3 HazardClass
IRRITANT
4.4 Safety
Hazard Codes:T,Xi
Risk Statements:25
25:Toxic if swallowed
Safety Statements:45
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:UN 2811 6.1/PG 3
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Irritant
4.5 PackingGroup
II
4.6 Transport
UN 2811
4.7 Specification

White Crystalline Solid
usageEng:A neuroprotective agent. A glutamate release inhibitor. An anticonvulsant
Safety Statements:45
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Computational chemical data
  • Molecular Weight:234.196g/mol
  • Molecular Formula:C8H5F3N2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.6
  • Exact Mass:234.007
  • Monoisotopic Mass:234.007
  • Complexity:238
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:76.4A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzIYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQQAAAACAyB1hAx17JIFAik ASRiZACD+KlhKjlImDw2bJiMJqLksZuEMChkwBNI6CewQAAAAEAABAAAAQAAgAAIAAACAAAAAAAA AA==
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