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Home> Encyclopedia > Hot Product Listed 6   > 6H-Pyrazolo[3,4-d]pyrimidin-6-one,1,7-dihydro-3-methyl-
99-79-6 structure

6H-Pyrazolo[3,4-d]pyrimidin-6-one,1,7-dihydro-3-methyl-

Iupac Name:ethyl 10-(4-iodophenyl)undecanoate
CAS No.:99-79-6
Molecular Weight:416.33683
Molecular Formula:C25H15N5O (isomer)
Names and Identifiers
Synonyms

3-Methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ol 6H-Pyrazolo[3,4-d]pyrimidin-6-one, 1,5-dihydro-3-methyl- (9CI) 6H-Pyrazolo[3,4-d]pyrimidin-6-one,1,5-dihydro-3-methyl- (9CI)

Inchi
InChI=1/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3
Canonical Smiles
CCOC(=O)CCCCCCCCC(C)C1=CC=C(C=C1)I
Properties
Density
1.342
Refractive Index
1.526
Flash Point
226.6°C
HS Code
2916399090
Safety and Handling
Safety Statements
Moderately toxic by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits toxic fumes of I−.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:416.33683g/mol
  • Molecular Formula:C25H15N5O
  • Exact Mass:416.121223
  • Monoisotopic Mass:416.121223
  • Complexity:285
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:22
  • 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
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