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914637-04-0 molecular structure
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5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbaldehyde

ChemBase ID: 90800
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
n1c2CCCn2c(c1)C=O
Canonical SMILES:
O=Cc1cnc2n1CCC2
InChI:
InChI=1S/C7H8N2O/c10-5-6-4-8-7-2-1-3-9(6)7/h4-5H,1-3H2
InChIKey:
YLRKWLSCHSHVRE-UHFFFAOYSA-N

Cite this record

CBID:90800 http://www.chembase.cn/molecule-90800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbaldehyde
IUPAC Traditional name
5H,6H,7H-pyrrolo[1,2-a]imidazole-3-carbaldehyde
Synonyms
6,7-Dihydro-3-formyl-5H-pyrrolo[1,2-a]imidazole
6,7-Dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxaldehyde 95%
CAS Number
914637-04-0
MDL Number
MFCD08235198
PubChem SID
162077531
PubChem CID
15313503

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6188 external link Add to cart Please log in.
Data Source Data ID
PubChem 15313503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.25208986  LogD (pH = 7.4) 0.054680023 
Log P 0.061023023  Molar Refractivity 37.707 cm3
Polarizability 13.701366 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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