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6433-72-3 molecular structure
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ethyl 2-amino-1H-indole-3-carboxylate

ChemBase ID: 168398
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c([nH]2)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)[nH]c2c1cccc2
InChI:
InChI=1S/C11H12N2O2/c1-2-15-11(14)9-7-5-3-4-6-8(7)13-10(9)12/h3-6,13H,2,12H2,1H3
InChIKey:
KXEKODJGRSIGAU-UHFFFAOYSA-N

Cite this record

CBID:168398 http://www.chembase.cn/molecule-168398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-1H-indole-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-1H-indole-3-carboxylate
Synonyms
2-Aminoindole-3-carboxylic Acid, Ethyl Ester
Ethyl 2-Aminoindole-3-carboxylate
CAS Number
6433-72-3
PubChem SID
162262530
PubChem CID
1476606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1476606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.395888  H Acceptors
H Donor LogD (pH = 5.5) 2.3426564 
LogD (pH = 7.4) 2.342654  Log P 2.3426578 
Molar Refractivity 57.8721 cm3 Polarizability 22.938633 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Brown Solid expand Show data source
Melting Point
158-160°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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