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Home> Hot Product Listed P   > Propanoic acid,3-[(1,1-dimethylethyl)thio]-, 1,1-dimethylethyl ester
73090-70-7 structure

Propanoic acid,3-[(1,1-dimethylethyl)thio]-, 1,1-dimethylethyl ester

Iupac Name:5-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]pyrimidine-2,4-diamine
CAS No.:73090-70-7
Molecular Weight:353.426
Molecular Formula:C8H12N5O5P (isomer)
Names and Identifiers
Synonyms

AC1L67OM AC1Q5XLM CTK4F0317 DTXSID80301966 NSC 147632 nsc147632 nsc-147632 OR244697 Propionicacid, 3-(tert-butylthio)-, tert-butyl ester (8CI) SCHEMBL13883056 tert-butyl 3-(tert-butylsulfanyl)propanoate tert-butyl 3-tert-butylsulfanylpropanoate

Inchi
InChI=1S/C19H23N5O2/c1-3-25-15-10-13(9-14-12-22-19(21)23-18(14)20)11-16(26-4-2)17(15)24-7-5-6-8-24/h5-8,10-12H,3-4,9H2,1-2H3,(H4,20,21,22,23)
InChkey
NMARPFMJVCXSAV-UHFFFAOYSA-N
Canonical Smiles
CCOC1=CC(=CC(=C1N2C=CC=C2)OCC)CC3=CN=C(N=C3N)N
Properties
Density
1.26
Boiling Point
531.6°C at 760 mmHg
Refractive Index
1.629
Flash Point
396.86°C
Safety and Handling
Safety Statements
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
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:353.426g/mol
  • Molecular Formula:C8H12N5O5P
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:353.185
  • Monoisotopic Mass:353.185
  • Complexity:405
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:101A^2
  • Heavy Atom Count:26
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAQAAAADAzhmgY/9pdMFACg AjZnZACCiCkxIqAJ2CA/bJiOL+LE+duHPCjtwBfY6CeQ4PwOCAABCAAAEAAQAAIQAAAgAAAAAAAA AA==
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