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6-(Dibutylamino)-1,8-diazabicyclo[5.4.0]undec-7-ene - 98%, high purity , CAS No.106847-76-1
Basic Description
Synonyms
AKOS024307454 | N,N-dibutyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-10-amine | 6-(Dibutylamino)-1,8-diazabicyclo[5.4.0]undec-7-ene | SCHEMBL580781 | 6-(Dibutylamino)-1,8-diazabicyclo[5.4.0]undec-7-ene, 98% | starbld0037716 | DTXSID10398147
Specifications & Purity
≥98%
Product Description
Description
Accelerator for polymerization reactions.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azepanes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Azepanes
Alternative Parents
Imidolactams Hydropyrimidines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Azepane - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Imidolactam - Tertiary amine - Tertiary aliphatic amine - Amidine - Carboxylic acid amidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
N,N-dibutyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-10-amine
INCHI
InChI=1S/C17H33N3/c1-3-5-12-19(13-6-4-2)16-10-7-8-14-20-15-9-11-18-17(16)20/h16H,3-15H2,1-2H3
InChIKey
MGKYTFDYDXZTEM-UHFFFAOYSA-N
Smiles
CCCCN(CCCC)C1CCCCN2C1=NCCC2
Isomeric SMILES
CCCCN(CCCC)C1CCCCN2C1=NCCC2
UN Number
1760
Molecular Weight
279.46
Reaxy-Rn
14261619
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14261619&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
H2O: insoluble; organic solvents: soluble
Refractive Index
n20/D 1.5 (lit.)
Flash Point(°F)
230.0 °F - closed cup
Flash Point(°C)
110 °C - closed cup
Boil Point(°C)
312℃ (lit.)
Molecular Weight
279.500 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
7
Exact Mass
279.267 Da
Monoisotopic Mass
279.267 Da
Topological Polar Surface Area
18.800 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
293.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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