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mfcd14562527 structure
mfcd14562527 structure

mfcd14562527

Iupac Name:8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
CAS No.:866366-86-1
Molecular Weight:401.43142
1. Names and Identifiers
1.1 Name
mfcd14562527
1.2 Synonyms

(3r)-5,7-dichloro-2,3-dihydro-1-benzofuran-3-amine AKOS030529401 ZINC8699628

1.3 CAS No.
866366-86-1
1.4 CID
25263061
1.5 Molecular Formula
C16H21N3O2S (isomer)
1.6 Inchi
InChI=1S/C17H23NO8S/c1-17(2)7(3-8(20)11-15(17)27-6-10(21)18-11)5-25-16-14(24)13(23)12(22)9(4-19)26-16/h3,9,12-14,16,19,22-24H,4-6H2,1-2H3,(H,18,21)
1.7 InChkey
AKXSDYSKIVXIJA-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1(C(=CC(=O)C2=C1SCC(=O)N2)COC3C(C(C(C(O3)CO)O)O)O)C
1.9 Isomers Smiles
CC1(C(=CC(=O)C2=C1SCC(=O)N2)COC3C(C(C(C(O3)CO)O)O)O)C
2. Properties
3.1 Melting point
180-182℃
3.1 Precise Quality
401.11400
3.1 PSA
174.34000
3.1 logP
-1.31130
3. 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

4. Computational chemical data
  • Molecular Weight:401.43142g/mol
  • Molecular Formula:C16H21N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.5
  • Exact Mass:401.11443787
  • Monoisotopic Mass:401.11443787
  • Complexity:703
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:171
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:5
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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