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Home> Hot Product Listed B   > BAS 01555796
83846-83-7 structure

BAS 01555796

Iupac Name:(2R,3R)-2,3-dihydroxybutanedioic acid;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
CAS No.:83846-83-7
Molecular Weight:545.52
Molecular Formula:C9H8CL2O3S (isomer)
Names and Identifiers
Synonyms

AC1LYSZB AKOS000585988 MOLPORT-001-890-728 n-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]pyridine-3-carboxamide n-[n'-(2-thiophen-2-yl-acetyl)-hydrazinocarbothioyl]-nicotinamide n-{[2-(thiophen-2-ylacetyl)hydrazinyl]carbonothioyl}pyridine-3-carboxamide STK840341 STOCK2S-75482 ZINC2316455

Inchi
InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChkey
KMTLTEVOQLMYRS-LREBCSMRSA-N
Canonical Smiles
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O.C(C(C(=O)O)O)(C(=O)O)O
Safety and Handling
Risk Statements
R25
Safety Statements
22-36/37/39-45
Transport
UN 2811 6.1/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 83846-83-7 EC: BAS 01555796 ·ECHA C&L Inventory for CAS: CAS: 83846-83-7 EC: BAS 01555796
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

Computational chemical data
  • Molecular Weight:545.52g/mol
  • Molecular Formula:C9H8CL2O3S
  • Compound Is Canonicalized:True
  • Exact Mass:545.181
  • Monoisotopic Mass:545.181
  • Complexity:761
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:185A^2
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7PQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHwAQCAAADRzhmA4xyIPAAgCI AqXSWAKCAAAlAgAIiAFIZMiJcD7A1ZGUYYhttyLJyedfiMCOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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