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1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1)

1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1)

Inquiry

Molecular Formula:

C16H24N2O3S

Molecular Weight:

324.44

CAS Number:

51376-18-2

Catalog Number:

51376-18-2

Product Information

Molecular Formula:

C16H24N2O3S

Molecular Weight:

324.44

Description

Polymerization catalyst.

Synonyms

2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine 4-methylbenzenesulfonate; 1,8-Diazabicyclo[5.4.0]undec-7-ene, compound with p-toluenesulfonic acid (1:1); 1,8-Diazabicyclo[5.4.0]undec-7-ene,compound with p-toluenesulfonic acid(1:1); 4-Methylbenzene-1-sulfonic acid--2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1/1)

IUPAC Name

4-methylbenzenesulfonic acid2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CCC2=NCCCN2CC1

InChI

InChI=1S/C9H16N2.C7H8O3S/c1-2-5-9-10-6-4-8-11(9)7-3-11-6-2-4-7(5-3-6)11(8,9)10/h1-8H22-5H,1H3,(H,8,9,10)

InChI Key

VAIAHWBLSPENDF-UHFFFAOYSA-N

Flash Point

118.4 °F

Refractive Index

n20/D 1.4620

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

324.15076381 g/mol

Monoisotopic Mass

324.15076381 g/mol

Topological Polar Surface Area

78.4Å²

Heavy Atom Count

Formal Charge

Complexity

369

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
US-2012046437-A1	Methods of ring opening polymerization and catalysts therefor	2010-08-19
US-8507640-B2	Methods of ring opening polymerization and catalysts therefor	2010-08-19
US-8846851-B2	Methods of ring opening polymerization and catalysts therefor	2010-08-19

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Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1)

Product Information

Computed Properties

Patents

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