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2592-05-4 molecular structure
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(E)-N-(1H-indol-3-ylmethylidene)hydroxylamine

ChemBase ID: 32189
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)/C=N/O
Canonical SMILES:
O/N=C/c1c[nH]c2c1cccc2
InChI:
InChI=1S/C9H8N2O/c12-11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10,12H/b11-6+
InChIKey:
BWEFEUTYNRSOKX-IZZDOVSWSA-N

Cite this record

CBID:32189 http://www.chembase.cn/molecule-32189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-(1H-indol-3-ylmethylidene)hydroxylamine
N-(1H-indol-3-ylmethylidene)hydroxylamine
IUPAC Traditional name
(E)-N-(1H-indol-3-ylmethylidene)hydroxylamine
N-(1H-indol-3-ylmethylidene)hydroxylamine
Synonyms
1H-Indole-3-carbaldehyde oxime
1H-Indole-3-carboxaldehyde oxime
3-Indolaldehyde oxime
Indole-3-carboxaldoxime
Indole-3-carboxaldehyde Oxime
NSC 525800
3-Indolaldehyde Oxime
吲哚-3-甲醛肟
CAS Number
2592-05-4
MDL Number
MFCD00022737
PubChem SID
160995496
PubChem CID
5310834

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.847014  H Acceptors
H Donor LogD (pH = 5.5) 1.7930063 
LogD (pH = 7.4) 1.7938228  Log P 1.7939899 
Molar Refractivity 47.5502 cm3 Polarizability 18.807108 Å3
Polar Surface Area 48.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Red Solid expand Show data source
Melting Point
193 - 195 °C expand Show data source
193-195°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I577400 external link
Intermediate in the preparation of Brassinin.

REFERENCES

REFERENCES

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  • • Pedras, M., et al.: Bioorg. Med. Chem., 11, 3115 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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