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252932-48-2 molecular structure
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ethyl 3-amino-1H-pyrrole-2-carboxylate

ChemBase ID: 54936
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
[nH]1c(c(cc1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]ccc1N
InChI:
InChI=1S/C7H10N2O2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2,8H2,1H3
InChIKey:
SPNDLEQTZLQLTA-UHFFFAOYSA-N

Cite this record

CBID:54936 http://www.chembase.cn/molecule-54936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-amino-1H-pyrrole-2-carboxylate
IUPAC Traditional name
ethyl 3-amino-1H-pyrrole-2-carboxylate
Synonyms
Ethyl 3-amino-1H-pyrrole-2-carboxylate
3-AMINO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER
CAS Number
252932-48-2
MDL Number
MFCD06797655
PubChem SID
162059699
PubChem CID
2773439

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.430999  H Acceptors
H Donor LogD (pH = 5.5) 1.15449 
LogD (pH = 7.4) 1.15449  Log P 1.15449 
Molar Refractivity 42.1686 cm3 Polarizability 15.471558 Å3
Polar Surface Area 68.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
95+% 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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