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93905-03-4 molecular structure
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2-methoxy-3-(propan-2-yl)pyrazine; 2-methoxy-5-(propan-2-yl)pyrazine; 2-methoxy-6-(propan-2-yl)pyrazine

ChemBase ID: 150125
Molecular Formular: C24H36N6O3
Molecular Mass: 456.58104
Monoisotopic Mass: 456.28488904
SMILES and InChIs

SMILES:
CC(C)c1cncc(n1)OC.CC(C)c1cnc(cn1)OC.CC(C)c1c(nccn1)OC
Canonical SMILES:
COc1nccnc1C(C)C.COc1cncc(n1)C(C)C.COc1cnc(cn1)C(C)C
InChI:
InChI=1S/3C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)7-8(11-3)10-5-4-9-7/h3*4-6H,1-3H3
InChIKey:
MQHZLANELJKBBO-UHFFFAOYSA-N

Cite this record

CBID:150125 http://www.chembase.cn/molecule-150125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-3-(propan-2-yl)pyrazine; 2-methoxy-5-(propan-2-yl)pyrazine; 2-methoxy-6-(propan-2-yl)pyrazine
IUPAC Traditional name
2-isopropyl-5-methoxypyrazine; 2-isopropyl-6-methoxypyrazine; 2-methoxy-3-isopropylpyrazine
Synonyms
3,5 Or 6-Isopropyl-2-methoxypyrazine
2-Methoxy-3(5 or 6)-isopropylpyrazine
3,5或6-异丙基-2-甲氧基吡嗪
2-甲氧基-3(5或6)-异丙基吡嗪
CAS Number
93905-03-4
EC Number
299-837-4
MDL Number
MFCD08056067
PubChem SID
162244287
PubChem CID
71311442
FEMA ID
3358
Council of Europe Number
11344
Flavis Number
14.121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W335800 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3495772  LogD (pH = 7.4) 1.3495795 
Log P 1.3495796  Molar Refractivity 42.3138 cm3
Polarizability 16.506195 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
Density
0.996 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.495(lit.) expand Show data source
Organoleptic
horseradish; earthy; green; peanut; pepper expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36/37/39 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
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C8H12N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W335800 external link
Biochem/physiol Actions
Taste at 0.05 to 1.0 ppm
Other Notes
Natural occurrence: Green peas and potatoes.
Packaging
1 g in glass bottle
25 g in poly bottle
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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