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24985-85-1 molecular structure
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ethyl 5-hydroxy-1H-indole-2-carboxylate

ChemBase ID: 301869
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
CCOC(=O)c1cc2cc(ccc2[nH]1)O
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)ccc(c2)O
InChI:
InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3
InChIKey:
WANAXLMRGYGCPC-UHFFFAOYSA-N

Cite this record

CBID:301869 http://www.chembase.cn/molecule-301869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-hydroxy-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-hydroxy-1H-indole-2-carboxylate
Synonyms
5-Hydroxyindole-2-carboxylic acid ethyl ester
Ethyl 5-hydroxyindole-2-carboxylate
Ethyl 5-hydroxyindole-2-carboxylate
5-羟基吲哚-2-甲酸乙酯
CAS Number
24985-85-1
EC Number
246-554-9
MDL Number
MFCD00015458
Beilstein Number
476925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.557564  H Acceptors
H Donor LogD (pH = 5.5) 2.0486908 
LogD (pH = 7.4) 2.0457394  Log P 2.0487285 
Molar Refractivity 55.7768 cm3 Polarizability 22.402334 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
150-151°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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