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5807-14-7 molecular structure
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1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazine

ChemBase ID: 129970
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
N1=C2NCCCN2CCC1
Canonical SMILES:
C1CNC2=NCCCN2C1
InChI:
InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
InChIKey:
FVKFHMNJTHKMRX-UHFFFAOYSA-N

Cite this record

CBID:129970 http://www.chembase.cn/molecule-129970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazine
1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine
IUPAC Traditional name
1H,2H,3H,4H,6H,7H,8H-pyrimido[1,2-a][1,3]diazine
triazabicyclodecene
Synonyms
Triazabicyclodecene
Hhpp
TBD
1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine
1,5,7-Triazabicyclo[4.4.0]dec-5-ene
1,3,4,6,7,8-六氢-2H-嘧啶并[1,2-a]嘧啶
1,5,7-三氮杂二环[4.4.0]癸-5-烯
CAS Number
5807-14-7
EC Number
227-367-1
MDL Number
MFCD00043003
Beilstein Number
3242
PubChem SID
24889385
24861334
162224256
PubChem CID
79873
Chemspider ID
72164
Wikipedia Title
Triazabicyclodecene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8345432  LogD (pH = 7.4) -2.8333185 
Log P -0.4190985  Molar Refractivity 40.9773 cm3
Polarizability 15.167609 Å3 Polar Surface Area 27.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-130 °C expand Show data source
125-130 °C(lit.) expand Show data source
125-132 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 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
Risk Statements
34 expand Show data source
R34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S26 S36/37/39 S45 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
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
≥98.0% (T) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C7H13N3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345571 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 90605 external link
Other Notes
Guanidine base which is about 100 times more basic than tetramethylguanidine1; Powerful base for tautomerizing pyrrocorphins and for other reactions2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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