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1606-49-1 molecular structure
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1,4,5,6-tetrahydropyrimidine

ChemBase ID: 149341
Molecular Formular: C4H8N2
Molecular Mass: 84.11972
Monoisotopic Mass: 84.06874827
SMILES and InChIs

SMILES:
C1CNC=NC1
Canonical SMILES:
C1CCN=CN1
InChI:
InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)
InChIKey:
VBXZSFNZVNDOPB-UHFFFAOYSA-N

Cite this record

CBID:149341 http://www.chembase.cn/molecule-149341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,5,6-tetrahydropyrimidine
IUPAC Traditional name
1,4,5,6-tetrahydropyrimidine
Synonyms
1,4,5,6-Tetrahydropyrimidine
NSC 72087
1,4,5,6-Tetrahydropyrimidine
1,4,5,6-四氢嘧啶
CAS Number
1606-49-1
MDL Number
MFCD00012098
PubChem SID
24857650
162243508
PubChem CID
137105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 137105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0344439  LogD (pH = 7.4) -3.000286 
Log P -0.6194386  Molar Refractivity 24.7223 cm3
Polarizability 9.232384 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
88-89 °C/1 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.024 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5194(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 293334 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - T295550 external link
Derivatives of 1,4,5,6-Tetrahydropyrimidine can act as neuromuscular blocking, cardiovascular and antidepressant agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brimblecombe, R.W., et al.:Brit. J. Pharm., 37, 425 (1967)
  • • Weinhardt, K., et al.: J. Med. Chem., 28, 694 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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