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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

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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: C_₁₁H_₈Cl_₂N_₆O_₃S
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Precise Quality

5.Computational chemical data

6.Recommended Suppliers