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Home> Hot Product Listed T   > T6459683
145400-03-9 structure

T6459683

Iupac Name:(3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
CAS No.:145400-03-9
Molecular Weight:238.371
Molecular Formula:C8H6N2O2 (isomer)
Names and Identifiers
Synonyms

AB01004959-01 MCULE-5234828190 MOLPORT-009-311-963 n-(2,5-dimethoxyphenyl)-4-(dimethylsulfamoyl)piperazine-1-carboxamide Z409970220 ZINC40097980

Inchi
InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
InChkey
FKMCEEHVCIIPLE-ZSAUSMIDSA-N
Canonical Smiles
CC(=CC1CCC2(C1C(CCC2O)(C)O)C)C
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:238.371g/mol
  • Molecular Formula:C8H6N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:238.193
  • Monoisotopic Mass:238.193
  • Complexity:332
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:5
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGAAAAAAGgAACAAAD1SggAICAAAAAgCA AiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAPAwPAPgAAAAAAAAABCAAYAADAAAQAACAAA AA==
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  • Fax:86-21-61916468
  • Tel:1-631-398-3562
  • Fax:1-631-207-8356
  • Tel:+86-21-51320588 ext. 8025
  • Fax:
  • Tel:+86-0311-66562153
  • Fax:
  • Tel:+86-871-65217109
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  • Tel:+44 (0)208 191 7890
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  • Tel:1-631-5046093
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