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3001-72-7 molecular structure
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2H,3H,4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine

ChemBase ID: 89784
Molecular Formular: C7H12N2
Molecular Mass: 124.18358
Monoisotopic Mass: 124.10004839
SMILES and InChIs

SMILES:
N1=C2N(CCC1)CCC2
Canonical SMILES:
C1CN=C2N(C1)CCC2
InChI:
InChI=1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
InChIKey:
SGUVLZREKBPKCE-UHFFFAOYSA-N

Cite this record

CBID:89784 http://www.chembase.cn/molecule-89784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H,4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine
IUPAC Traditional name
DBN
Synonyms
1,5-Diazabicyclo[4.3.0]non-5-ene 97%
1,5-Diazabicyclo[4.3.0]non-5-ene
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
DBN
1,5-Diazabicyclo(4.3.0)non-5-ene
1,5-二氮杂双环[4.3.0]壬-5-烯
1,5-二氮双环[4.3.0]壬-5-烯
CAS Number
3001-72-7
EC Number
221-087-3
MDL Number
MFCD00005554
Beilstein Number
2417
PubChem SID
24860252
162076640
24848287
PubChem CID
76349
Chemspider ID
68826
Wikipedia Title
1,5-Diazabicyclo(4.3.0)non-5-ene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4970253  LogD (pH = 7.4) -2.482047 
Log P -0.08176086  Molar Refractivity 37.4028 cm3
Polarizability 14.026786 Å3 Polar Surface Area 15.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95–98 °C at 7.5 mmHg expand Show data source
95-98 °C/7.5 mmHg(lit.) expand Show data source
95-98°C/7.5mm expand Show data source
95-98°C/7mm expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
94°C expand Show data source
94°C(201°F) expand Show data source
Density
1.005 expand Show data source
1.005 g/cm3 expand Show data source
1.005 g/mL at 25 °C(lit.) expand Show data source
1.042 expand Show data source
Refractive Index
1.519 expand Show data source
1.5200 expand Show data source
n20/D 1.519(lit.) expand Show data source
n20/D 1.521 expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
Corrosive/Light Sensitive/Air Sensitive/Moisture Sensitive/Hygroscopic/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3267 expand Show data source
UN3267 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3267 8/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Impurities
≤1% water expand Show data source
Empirical Formula (Hill Notation)
C7H12N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia
Sigma Aldrich - 33471 external link
Other Notes
Amidine base used for dehydrohalogenation reactions to olefins1
Sigma Aldrich - 136581 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For use of DBN in the aldol condensation, see: J. Am. Chem. Soc., 90, 3245 (1968). For esterification of thermally unstable carboxylic acids with diethyl sulfate at ambient temperature, see: Synth. Commun., 6, 89 (1976). For use in the alkylation of thiols with dihalomethanes, see: Synthesis, 952 (1980). In refluxing xylene, DBN and DBU cleave hindered esters, e.g. mesitoates, by alkyl-oxygen cleavage: Tetrahedron Lett., 3987 (1972); J. Org. Chem., 38, 1223 (1973).
  • • The bicyclic amidines, DBN and DBU are strong organic bases initially introduced as reagents for dehydrohalogenation in vitamin A synthesis: Chem. Ber., 99, 2012 (1966).
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PATENTS

PATENTS

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INTERNET

INTERNET

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