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3034-50-2 molecular structure
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1H-imidazole-4-carbaldehyde

ChemBase ID: 69404
Molecular Formular: C4H4N2O
Molecular Mass: 96.08736
Monoisotopic Mass: 96.03236276
SMILES and InChIs

SMILES:
c1nc(c[nH]1)C=O
Canonical SMILES:
O=Cc1c[nH]cn1
InChI:
InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
InChIKey:
ZQEXIXXJFSQPNA-UHFFFAOYSA-N

Cite this record

CBID:69404 http://www.chembase.cn/molecule-69404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-imidazole-4-carbaldehyde
1H-imidazole-5-carbaldehyde
IUPAC Traditional name
1H-imidazole-4-carbaldehyde
3H-imidazole-4-carbaldehyde
Synonyms
4-Formylimidazole
5-Imidazolecarboxaldehyde
4-Imidazolecarboxaldehyde
1H-imidazole-4-carbaldehyde
4-Formyl-1H-imidazole
1H-Imidazole-4-carboxaldehyde 98%
Imidazole-4-carbaldehyde
1H-imidazole-5-carbaldehyde
4-Formylimidazole
Imidazole-4-carboxaldehyde
5-咪唑甲醛
4-咪唑甲醛
咪唑-4-甲醛
CAS Number
3034-50-2
EC Number
221-227-3
MDL Number
MFCD00173726
PubChem SID
162035130
24869112
PubChem CID
76428

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.891519  H Acceptors
H Donor LogD (pH = 5.5) -0.69087344 
LogD (pH = 7.4) -0.51731616  Log P -0.51272076 
Molar Refractivity 25.4743 cm3 Polarizability 9.080709 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
174 - 177°C expand Show data source
174-177 °C(lit.) expand Show data source
174-177°C expand Show data source
174-177°C expand Show data source
Hydrophobicity(logP)
-0.235 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456128 external link
Application
Starting material for a practical synthesis of a potent C17,20-lyase inhibitor. The lyase is a key enzyme in androgen biosynthesis and a target for treatment of androgen-dependent prostate cancer.1
Used to synthesize potent antimalarial drug.
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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