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Home> Hot Product Listed P   > PB-09914785
3130-19-6 structure

PB-09914785

Iupac Name:bis(7-oxabicyclo[4.1.0]heptan-4-ylmethyl) hexanedioate
CAS No.:3130-19-6
Molecular Weight:366.454
Molecular Formula:C13H9BRN2O4 (isomer)
Names and Identifiers
Synonyms

1-[(4-carbamoylphenyl)carbamoyl]ethyl 6h,7h,8h,9h,10h-cyclohepta[b]quinoline-11-carboxylate MCULE-4335283030 MOLPORT-010-557-372 Z16392180

Inchi
InChI=1S/C20H30O6/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16/h13-18H,1-12H2
InChkey
DJUWPHRCMMMSCV-UHFFFAOYSA-N
Canonical Smiles
C1CC2C(O2)CC1COC(=O)CCCCC(=O)OCC3CCC4C(C3)O4
Properties
Refractive Index
n20/D 1.493(lit.)
Safety and Handling
Risk Statements
R22;R36
Safety Statements
S26
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:366.454g/mol
  • Molecular Formula:C13H9BRN2O4
  • Compound Is Canonicalized:True
  • Exact Mass:366.204
  • Monoisotopic Mass:366.204
  • Complexity:474
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:77.7A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAEiQAAAAAAAAwYAAABIkAAAAAAAAAGgAAAAAADRSggAIACAAABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAHI6DwOAAAAAAAAAABAAAIAAAAAAAAAAAAA AA==
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