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STK203590 structure
STK203590 structure

STK203590

Iupac Name:4-[(5R)-7-(3,4-dihydroxyphenyl)-5-hydroxyheptyl]benzene-1,2-diol
CAS No.: 211126-61-3
Molecular Weight:332.4
Modify Date.: 2021-08-10 18:14
1. Names and Identifiers
1.1 Name
STK203590
1.2 Synonyms

(1e)-1-(1,3-benzodioxol-5-ylimino)-8-methoxy-4,4,6-trimethyl-5,6-dihydro-4h-pyrrolo[3,2,1-ij]quinolin-2(1h)-one 1-(1,3-benzodioxol-5-ylimino)-8-methoxy-4,4,6-trimethyl-5,6-dihydro-4h-pyrrolo[3,2,1-ij]quinolin-2(1h)-one AC1MNIXV AKOS002204100 AKOS003358599 AKOS016156405 AKOS032397818 BG01908556 MCULE-3310744032 MOLPORT-000-410-218 MOLPORT-009-670-728 ST50132969 STOCK5S-86002

1.3 CAS No.
211126-61-3
1.4 CID
10088141
1.5 Molecular Formula
C11H8Cl2N6O3S (isomer)
1.6 Inchi
InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1
1.7 InChkey
KCWHZHZEQUHBCW-OAHLLOKOSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1CCCCC(CCC2=CC(=C(C=C2)O)O)O)O)O
1.9 Isomers Smiles
C1=CC(=C(C=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O)O
2. Properties
3.1 Precise Quality
332.16200
3.1 PSA
101.15000
3.1 logP
3.21550
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: 332.4g/mol
  • Molecular Formula: C11H8Cl2N6O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.7
  • Exact Mass: 332.16237386
  • Monoisotopic Mass: 332.16237386
  • Complexity: 351
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 101
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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