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n-cyclopentyl-2-[3-(4-fluoro-phenyl)-6-oxo-6h-pyridazin-1-yl]-acetamide structure
n-cyclopentyl-2-[3-(4-fluoro-phenyl)-6-oxo-6h-pyridazin-1-yl]-acetamide structure

n-cyclopentyl-2-[3-(4-fluoro-phenyl)-6-oxo-6h-pyridazin-1-yl]-acetamide

Iupac Name:9-[2-hydroxy-3-[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CAS No.: 237407-59-9
Molecular Weight:590.574
Modify Date.: 2021-08-10 18:20
1. Names and Identifiers
1.1 Name
n-cyclopentyl-2-[3-(4-fluoro-phenyl)-6-oxo-6h-pyridazin-1-yl]-acetamide
1.2 Synonyms

AC1MLPF8 AKOS005670123 ASN 06747156 BG00644198 F2774-1624 MCULE-6023303442 MOLPORT-000-101-889 n-cyclopentyl-2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6h)-yl)acetamide n-cyclopentyl-2-[3-(4-fluorophenyl)-6-oxo-1(6h)-pyridazinyl]acetamide n-cyclopentyl-2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide n-cyclopentyl-2-[3-(4-fluorophenyl)-6-oxopyridazin-1(6h)-yl]acetamide n-cyclopentyl-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide sr-01000330555 SR-01000330555-1 STK940803 STOCK7S-06026 Z979908666 ZINC4968085

1.3 CAS No.
237407-59-9
1.4 CID
85228420
1.5 Molecular Formula
C18H13F2N3O2 (isomer)
1.6 Inchi
InChI=1S/C32H30O11/c1-31(2,36)22(16-40-30-26-20(10-12-38-26)14-18-6-8-24(35)42-28(18)30)43-32(3,4)21(33)15-39-29-25-19(9-11-37-25)13-17-5-7-23(34)41-27(17)29/h5-14,21-22,33,36H,15-16H2,1-4H3
1.7 InChkey
OIZNBPDWHFCLKY-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)C(C)(C)O
1.9 Isomers Smiles
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)C(C)(C)O
2. Properties
3.1 Precise Quality
590.17900
3.1 PSA
154.85000
3.1 logP
5.14520
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: 590.574g/mol
  • Molecular Formula: C18H13F2N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.2
  • Exact Mass: 590.17881177
  • Monoisotopic Mass: 590.17881177
  • Complexity: 1100
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 11
  • Topological Polar Surface Area: 147
  • Heavy Atom Count: 43
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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