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Home> Hot Product Listed T   > T6737318
138890-62-7 structure

T6737318

Iupac Name:(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CAS No.:138890-62-7
Molecular Weight:383.50700
Molecular Formula:C21H20FN7O2 (isomer)
Names and Identifiers
Synonyms

MCULE-3152238430 MOLPORT-009-088-190 n-(1-{3-[(pyridin-2-yl)methoxy]phenyl}ethyl)pyridine-2-carboxamide Z738370182

Inchi
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
InChkey
HCRKCZRJWPKOAR-JTQLQIEISA-N
Canonical Smiles
CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
Properties
Melting Point
130.0 to 134.0 °C
Vapour
1.03E-13mmHg at 25°C
Refractive Index
1.625
HS Code
2935009090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26; S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 138890-62-7 EC: T6737318 ·ECHA C&L Inventory for CAS: CAS: 138890-62-7 EC: T6737318
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:383.50700g/mol
  • Molecular Formula:C21H20FN7O2
  • Compound Is Canonicalized:True
  • Exact Mass:383.064
  • Monoisotopic Mass:383.064
  • Complexity:598
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:164A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:1
  • 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: AAADceBzOABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAFgBgAAAHgQQQAAADCjh2AYyAYLABAqE AiBCAHDDAZAgCBBAiJgIBIgIYAIgkQGUAAhikACoCAIQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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