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7598-91-6 molecular structure
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ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate

ChemBase ID: 60175
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
c1(c(c2c([nH]1)ccc(c2)O)C(=O)OCC)C
Canonical SMILES:
Cc1c(C(=O)OCC)c2c([nH]1)ccc(c2)O
InChI:
InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
InChIKey:
BSNHKSUAAMJXBB-UHFFFAOYSA-N

Cite this record

CBID:60175 http://www.chembase.cn/molecule-60175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
IUPAC Traditional name
ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
Synonyms
NSC 405600
Ethyl 5-hydroxy-2-methylindole-3-carboxylate
Ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE
5-羟基-2-甲基吲哚-3-羧酸乙酯
CAS Number
7598-91-6
EC Number
231-507-7
MDL Number
MFCD00044575
PubChem SID
24894500
162025916
PubChem CID
82073

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.494522  H Acceptors
H Donor LogD (pH = 5.5) 2.328245 
LogD (pH = 7.4) 2.3248312  Log P 2.3282888 
Molar Refractivity 61.049 cm3 Polarizability 24.164963 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 - 202°C expand Show data source
205-208 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.992 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H13NO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205207 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E31804 external link
Packaging
1 g in glass bottle
Application
Reactant for preparation of:
• Potential anti-inflammatory and analgesic agents1
• Histamine-3 receptor inverse agonists for the treatment of obesity2
• Tubulin Polymerization Inhibitors3
• 4,7-dioxoindole-3-methyl prodrugs4
• Antagonists at M4 muscarinic receptors5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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