1,8-Diazabicyclo(5.4.0)undec-7-ene
C9H16N2, 152.241 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₉H₁₆N₂
- Molecular weight
- 152.241 g/mol
- Exact mass
- 152.131349 g/mol
- IUPAC name
- 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
- C1CCC2=NCCCN2CC1
- InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2
- GQHTUMJGOHRCHB-UHFFFAOYSA-N
Measured properties
Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.
- Density
- 1.018 @25 °C
- Vapor Pressure
- 0.05 [mmHg]
- 5.3 [mm Hg] @37.700000000000003 °C
- LogP
- 1.38
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 152.24 g/mol
- Exact mass
- 152.131348519 Da
- XLogP3
- 1.4
- Polar surface area
- 15.6 Ų
- Complexity
- 163
- H-bond donors
- 0
- H-bond acceptors
- 1
- logP
- 1.6646
- Topological polar surface area
- 15.6 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 0
- Molar refractivity
- 46.96 cm³/mol
- Fraction sp³ carbons
- 0.8889
- QED drug-likeness
- 0.5152
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 11
- Total atoms, hydrogen included
- 27
- Rings
- 2
- Aromatic rings
- 0
- Stereocentres
- 0
- Formal charge
- 0
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
258 documented reactions involve 1,8-Diazabicyclo(5.4.0)undec-7-ene, each with a written procedure and a source across 8 classes. A few from each are shown.
Suzuki–Miyaura coupling
Suzuki–Miyaura coupling · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig phosphination
Buchwald–Hartwig phosphination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig etherification
Buchwald–Hartwig etherification · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Sonogashira coupling
Sonogashira coupling · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Palladium-catalysed enolate arylation
Palladium-catalysed enolate arylation · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Mizoroki–Heck reaction
Mizoroki–Heck reaction · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig thioetherification
Buchwald–Hartwig thioetherification · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Suzuki–Miyaura coupling
Suzuki–Miyaura coupling · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
All 5 suzuki–miyaura coupling recordsAll 5 buchwald–hartwig amination recordsAll 5 buchwald–hartwig phosphination recordsAll 5 buchwald–hartwig etherification recordsAll 5 sonogashira coupling recordsAll 5 palladium-catalysed enolate arylation recordsAll 5 mizoroki–heck reaction recordsAll 5 buchwald–hartwig thioetherification records
Other names for it
The systematic name on this record is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
The sources also call it 1,8-Diazabicyclo[5.4.0]undec-7-ene, Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-, H1ILJ6IBUX, AMICURE DBUE, DABCO DBU, ALCANPOUDRE DBU 70-3KG, 1,8-DIAZA-7-BICYCLO(5.4.0)UNDECENE.
Structurally related
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.