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5585-96-6 molecular structure
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1H-indol-4-yl acetate

ChemBase ID: 81357
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
[nH]1ccc2c1cccc2OC(=O)C
Canonical SMILES:
CC(=O)Oc1cccc2c1cc[nH]2
InChI:
InChI=1S/C10H9NO2/c1-7(12)13-10-4-2-3-9-8(10)5-6-11-9/h2-6,11H,1H3
InChIKey:
ZXDMUHFTJWEDEF-UHFFFAOYSA-N

Cite this record

CBID:81357 http://www.chembase.cn/molecule-81357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indol-4-yl acetate
IUPAC Traditional name
1H-indol-4-yl acetate
Synonyms
4-Acetoxyindole
4-Indolyl acetate
4-Indoxyl acetate
4-Acetoxyindole
4-乙酰氧基吲哚
对乙酰氧基吲哚
CAS Number
5585-96-6
MDL Number
MFCD00010678
PubChem SID
162068476
24855680
PubChem CID
583934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 583934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 16.265066 
H Acceptors H Donor
LogD (pH = 5.5) 1.6792688  LogD (pH = 7.4) 1.6792688 
Log P 1.6792688  Molar Refractivity 48.2769 cm3
Polarizability 19.967644 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-102 °C(lit.) expand Show data source
98-100°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 259047 external link
Packaging
250 mg in glass bottle
Application
Reactant for preparation of:
• Inhibitors of HIV-1 attachment1
• Prostanoid EP3 receptor antagonist, as a novel antiplatelet agent2
• Indolyl-nitroalkanes via N-bromosuccinimide catalyzed synthesis3
• Psilocybin as a medicinal agent4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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