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84030-20-6 molecular structure
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1-methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine

ChemBase ID: 148971
Molecular Formular: C8H15N3
Molecular Mass: 153.2248
Monoisotopic Mass: 153.1265975
SMILES and InChIs

SMILES:
CN1CCCN2C1=NCCC2
Canonical SMILES:
CN1CCCN2C1=NCCC2
InChI:
InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3
InChIKey:
OEBXWWBYZJNKRK-UHFFFAOYSA-N

Cite this record

CBID:148971 http://www.chembase.cn/molecule-148971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H,2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine
IUPAC Traditional name
1-methyl-2H,3H,4H,6H,7H,8H-[1,3]diazino[1,2-a]pyrimidine
Synonyms
MTBD
1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine
7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene
1,3,4,6,7,8-六氢-1-甲基-2H-嘧啶并[1,2-a]嘧啶
7-甲基-1,5,7-三氮杂二环[4.4.0]癸-5-烯
CAS Number
84030-20-6
EC Number
281-791-1
MDL Number
MFCD00043004
Beilstein Number
7635759
PubChem SID
24885923
162243141
24862083
PubChem CID
123583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.572573  LogD (pH = 7.4) -2.5717685 
Log P -0.15712243  Molar Refractivity 46.272 cm3
Polarizability 17.006401 Å3 Polar Surface Area 18.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75-79 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.067 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.537 expand Show data source
n20/D 1.537(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3267 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
Safety Statements
26-36/37/39-45 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
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
Empirical Formula (Hill Notation)
C8H15N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 359505 external link
Packaging
1, 5 mL in glass bottle
Sigma Aldrich - 69440 external link
Other Notes
Strong and highly hindered guanidine base; it is more basic and more hindered than pentamethylguanidine1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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