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2-(Methanesulfinyl)-2-methylbutane structure
2-(Methanesulfinyl)-2-methylbutane structure

2-(Methanesulfinyl)-2-methylbutane

Iupac Name:N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CAS No.: 1214265-58-3
Molecular Weight:496.996
Modify Date.: 2022-03-26 18:25
1. Names and Identifiers
1.1 Name
2-(Methanesulfinyl)-2-methylbutane
1.2 Synonyms

2-Methyl-2-(methylsulfinyl)butane Butane, 2-methyl-2-(methylsulfinyl)- CTK0A9951 DTXSID60776411

1.3 CAS No.
1214265-58-3
1.4 CID
72200024
1.5 Molecular Formula
C10H11Cl2N3 (isomer)
1.6 Inchi
InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
1.7 InChkey
SDGJBAUIGHSMRI-UHFFFAOYSA-N
1.8 Canonical Smiles
CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
1.9 Isomers Smiles
CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
2. Properties
3.1 Refractive index
1.639
3.1 Precise Quality
496.198975
3.1 PSA
95.34000
3.1 logP
5.50020
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Hazard Declaration
H302
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P301 + P312 + P330
4. 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

5. Computational chemical data
  • Molecular Weight: 496.996g/mol
  • Molecular Formula: C10H11Cl2N3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.1
  • Exact Mass: 496.1989665
  • Monoisotopic Mass: 496.1989665
  • Complexity: 667
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 91.8
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgIQAAAACA7BkiY/1pfIFACoADV3dACCiCkxI+AJ2CEvbZiObqPE+dvfPCju1BvY6CeQUAMAAACAAgAAEAAAAQAEAAAgAAAAAAAAAA==
7. Realated Product Infomation