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35203-44-2 molecular structure
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1-propyl-1H-imidazole

ChemBase ID: 58835
Molecular Formular: C6H10N2
Molecular Mass: 110.157
Monoisotopic Mass: 110.08439833
SMILES and InChIs

SMILES:
n1cn(cc1)CCC
Canonical SMILES:
CCCn1cncc1
InChI:
InChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h3,5-6H,2,4H2,1H3
InChIKey:
IYVYLVCVXXCYRI-UHFFFAOYSA-N

Cite this record

CBID:58835 http://www.chembase.cn/molecule-58835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-propyl-1H-imidazole
IUPAC Traditional name
1-propylimidazole
Synonyms
1-Propyl-1H-imidazole
CAS Number
35203-44-2
MDL Number
MFCD00060494
PubChem SID
162063598
PubChem CID
118785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4248979  LogD (pH = 7.4) 0.8890606 
Log P 0.9577822  Molar Refractivity 33.1821 cm3
Polarizability 12.583503 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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