1,5-diazabicyclo[4,3,0]non-5-ene

Product Information

Molecular Formula:
C7H12N2
Molecular Weight:
124.18
Description
1,5-diazabicyclo[4.3.0]-non-5-ene is a pyrrolopyrimidine.
Synonyms
2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine; Pyrrolo[1,2-a]pyrimidine, 2,3,4,6,7,8-hexahydro-; PYRROLIDINO[1,2:A]1,4,5,6-TETRAHYDRO-PYRIMIDINE; 1,5-DIAZABICYCLO[4.3.0]-5-NONENE; 1,5-DIAZABICYCLO[4.3.0]NON-5-ENE; 1,5-DIAZABICYCLO (4,3,0) NONENE-5; DBN; 1,5-dia
IUPAC Name
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
Canonical SMILES
C1CC2=NCCCN2C1
InChI
InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
InChI Key
SGUVLZREKBPKCE-UHFFFAOYSA-N
Boiling Point
108 °C/15 mmHg
Flash Point
98 °C
Purity
97%
Density
1.005
Appearance
clear colorless to yellowish liquid
Refractive Index
1.52

Safety Information

Hazards
H314:
Causes severe skin burns and eye damage.
Precautionary Statement
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P330+P331:
IF SWALLOWED:
Rinse mouth.
Do NOT induce vomiting.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
-0.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
124.100048391 g/mol
Monoisotopic Mass
124.100048391 g/mol
Topological Polar Surface Area
15.6Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
140
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

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

The dilution calculator equation

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

This equation is commonly abbreviated as: C1V1 = C2V2

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