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252932-49-3 molecular structure
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ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride

ChemBase ID: 64110
Molecular Formular: C7H11ClN2O2
Molecular Mass: 190.62744
Monoisotopic Mass: 190.05090528
SMILES and InChIs

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

Cite this record

CBID:64110 http://www.chembase.cn/molecule-64110.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 hydrochloride
IUPAC Traditional name
ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride
Synonyms
3-Amino-2-(ethoxycarbonyl)-1H-pyrrole hydrochloride
Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride 95%
Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride
3-Amino-2-ethoxycarbonylpyrrole hydrochloride
CAS Number
252932-49-3
MDL Number
MFCD04038917
PubChem SID
162029849
PubChem CID
16427091

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-204°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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