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2-(1-methylindol-3-yl)-7-propan-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one structure
2-(1-methylindol-3-yl)-7-propan-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one structure

2-(1-methylindol-3-yl)-7-propan-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one

Iupac Name:5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CAS No.:81335-77-5
Molecular Weight:289.33
1. Names and Identifiers
1.1 Name
2-(1-methylindol-3-yl)-7-propan-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
1.2 CAS No.
81335-77-5
1.3 CID
54740
1.4 Molecular Formula
C6HCL3I2 (isomer)
1.5 Inchi
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
1.6 InChkey
XVOKUMIPKHGGTN-UHFFFAOYSA-N
1.7 Canonical Smiles
CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O
1.8 Isomers Smiles
CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O
2. Properties
2.1 Density
1.177±0.06 g/cm3(Predicted)
2.2 Melting Point
169-173°C
2.3 Vapour
2.3X10-11 mm Hg at 25 °C (est)
2.4 Refractive Index
1.5600 (estimate)
3. 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)

H400 Very toxic to aquatic life

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

4. Computational chemical data
  • Molecular Weight:289.33g/mol
  • Molecular Formula:C6HCL3I2
  • Compound Is Canonicalized:True
  • Exact Mass:289.143
  • Monoisotopic Mass:289.143
  • Complexity:475
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:91.6A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHgAQCAAADYjBngQ/iJLIEgCo Azf3fACCgCE1ACAB2CGoTNgIZvrAnZGUcYhmxAHI2ce82QIOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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