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53332-64-2 molecular structure
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1-(propan-2-yl)-1H-imidazole-2-carbaldehyde

ChemBase ID: 61972
Molecular Formular: C7H10N2O
Molecular Mass: 138.1671
Monoisotopic Mass: 138.07931295
SMILES and InChIs

SMILES:
n1(c(ncc1)C=O)C(C)C
Canonical SMILES:
O=Cc1nccn1C(C)C
InChI:
InChI=1S/C7H10N2O/c1-6(2)9-4-3-8-7(9)5-10/h3-6H,1-2H3
InChIKey:
WAEJIEIBRIUGNH-UHFFFAOYSA-N

Cite this record

CBID:61972 http://www.chembase.cn/molecule-61972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1H-imidazole-2-carbaldehyde
IUPAC Traditional name
1-isopropylimidazole-2-carbaldehyde
Synonyms
1-Isopropyl-1H-imidazole-2-carbaldehyde
CAS Number
53332-64-2
MDL Number
MFCD07380878
PubChem SID
162027711
PubChem CID
10057568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10057568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2103198  LogD (pH = 7.4) 1.2303127 
Log P 1.2305748  Molar Refractivity 39.1249 cm3
Polarizability 14.498552 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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