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MOLPORT-010-667-420 structure
MOLPORT-010-667-420 structure

MOLPORT-010-667-420

Iupac Name:(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CAS No.:349087-34-9
Molecular Weight:355.5
1. Names and Identifiers
1.1 Name
MOLPORT-010-667-420
1.2 Synonyms

AKOS021638729 F3411-8110 HMS3498B16 MCULE-3979693838 n-(4-chlorophenyl)-2-((2-(dimethylamino)thiazolo[4,5-d]pyrimidin-7-yl)thio)acetamide n-(4-chlorophenyl)-2-{[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetamide n-(4-chlorophenyl)-2-{[2-(dimethylamino)[1,3]thiazolo[4,5-d]pyrimidin-7-yl]thio}acetamide ZINC35483664

1.3 CAS No.
349087-34-9
1.4 CID
1126109
1.5 Molecular Formula
C19H26N2O3S (isomer)
1.6 Inchi
InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
1.7 InChkey
OMGLGPKQUFSRNN-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=CC(=C1)SC)C(=O)N2CCC(CC2)CC3=CC=CC=C3
1.9 Isomers Smiles
COC1=C(C=CC(=C1)SC)C(=O)N2CCC(CC2)CC3=CC=CC=C3
2. Properties
3.1 Refractive index
1.611
3.1 Precise Quality
355.16100
3.1 PSA
54.84000
3.1 logP
4.44990
3. Safety and Handling
4.1 Risk Statements
R50/53
4.1 Safety Statements
60-61
4.1 RIDADR
UN 3077 9/PG 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:355.5g/mol
  • Molecular Formula:C19H26N2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:355.16060021
  • Monoisotopic Mass:355.16060021
  • Complexity:416
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.8
  • Heavy Atom Count:25
  • 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
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