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88634-80-4 molecular structure
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2-ethyl-4-methyl-1H-imidazole-5-carbaldehyde

ChemBase ID: 85746
Molecular Formular: C7H10N2O
Molecular Mass: 138.1671
Monoisotopic Mass: 138.07931295
SMILES and InChIs

SMILES:
n1c([nH]c(c1C)C=O)CC
Canonical SMILES:
CCc1nc(c([nH]1)C=O)C
InChI:
InChI=1S/C7H10N2O/c1-3-7-8-5(2)6(4-10)9-7/h4H,3H2,1-2H3,(H,8,9)
InChIKey:
RLBMKAXUSJOVJI-UHFFFAOYSA-N

Cite this record

CBID:85746 http://www.chembase.cn/molecule-85746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-4-methyl-1H-imidazole-5-carbaldehyde
IUPAC Traditional name
2-ethyl-5-methyl-3H-imidazole-4-carbaldehyde
Synonyms
2-Ethyl-4-methyl-1H-imidazole-5-carboxaldehyde
2-ethyl-4-methyl-1H-imidazole-5-carbaldehyde
CAS Number
88634-80-4
MDL Number
MFCD00173727
PubChem SID
162072862
PubChem CID
2795884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.700154  H Acceptors
H Donor LogD (pH = 5.5) 0.08675474 
LogD (pH = 7.4) 0.435094  Log P 0.44225 
Molar Refractivity 39.1334 cm3 Polarizability 14.42376 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-105°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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