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MFCD00974201 molecular structure
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ethyl 2-amino-4-(naphthalen-2-yl)-1H-pyrrole-3-carboxylate

ChemBase ID: 40801
Molecular Formular: C17H16N2O2
Molecular Mass: 280.32114
Monoisotopic Mass: 280.12117776
SMILES and InChIs

SMILES:
c1(c(c[nH]c1N)c1cc2c(cc1)cccc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)[nH]cc1c1ccc2c(c1)cccc2
InChI:
InChI=1S/C17H16N2O2/c1-2-21-17(20)15-14(10-19-16(15)18)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,19H,2,18H2,1H3
InChIKey:
XECMUZLIYVINON-UHFFFAOYSA-N

Cite this record

CBID:40801 http://www.chembase.cn/molecule-40801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-(naphthalen-2-yl)-1H-pyrrole-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-(naphthalen-2-yl)-1H-pyrrole-3-carboxylate
Synonyms
Ethyl 2-amino-4-(2-naphthyl)-1H-pyrrole-3-carboxylate
MDL Number
MFCD00974201
PubChem SID
162045564
PubChem CID
2763654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.80192  H Acceptors
H Donor LogD (pH = 5.5) 3.9604797 
LogD (pH = 7.4) 3.960482  Log P 3.9604821 
Molar Refractivity 83.1308 cm3 Polarizability 33.975704 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)
Melting Point
154 - 156 °C expand Show data source
154-156°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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