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ZINC56379145 structure
ZINC56379145 structure

ZINC56379145

Iupac Name:2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CAS No.:89482-00-8
Molecular Weight:301.13800
1. Names and Identifiers
1.1 Name
ZINC56379145
1.2 Synonyms

MCULE-5258139047 MOLPORT-009-348-971 n-[1-(4-chlorophenyl)cyclobutyl]-2-[4-methyl-6-oxo-2-(pyridin-2-yl)-1,6-dihydropyrimidin-5-yl]acetamide T6895820 Z812503040

1.3 CAS No.
89482-00-8
1.4 CID
5720
1.5 Molecular Formula
C10H7BrFN3O2 (isomer)
1.6 Inchi
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
1.7 InChkey
MUXFZBHBYYYLTH-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
1.9 Isomers Smiles
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
2. Properties
3.1 Melting point
129-131ºC
3.1 Refractive index
1.655
3.1 Precise Quality
299.99000
3.1 PSA
38.92000
3.1 logP
4.16610
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:301.13800g/mol
  • Molecular Formula:C10H7BrFN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:298.06636548
  • Monoisotopic Mass:298.06636548
  • Complexity:422
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:79.7
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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