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T6855559 structure
T6855559 structure

T6855559

Iupac Name:2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;hydrochloride
CAS No.:224785-91-5
Molecular Weight:525.06
1. Names and Identifiers
1.1 Name
T6855559
1.2 Synonyms

2-[(1,1-dioxo-1lambda6-thiolan-3-yl)sulfanyl]-n-[2-(naphthalen-1-yloxy)ethyl]acetamide MCULE-3481055862 MOLPORT-009-346-610 Z774131218

1.3 CAS No.
224785-91-5
1.4 CID
135438569
1.5 Molecular Formula
C15H22ClN3O3 (isomer)
1.6 Inchi
InChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H
1.7 InChkey
XCMULUAPJXCOHI-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.Cl
1.9 Isomers Smiles
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.Cl
2. Properties
3.1 Melting point
214-216
3.1 Vapour pressure
5.17E-19mmHg at 25°C
3.1 Precise Quality
524.19700
3.1 PSA
121.28000
3.1 logP
3.82900
3. 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

4. Computational chemical data
  • Molecular Weight:525.06g/mol
  • Molecular Formula:C15H22ClN3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:524.1972524
  • Monoisotopic Mass:524.1972524
  • Complexity:854
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:118
  • Heavy Atom Count:35
  • 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:2
5. Question & Answer
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