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99076-38-7 molecular structure
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ethyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate

ChemBase ID: 57668
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
c1(c(oc(c1C(=O)C)C)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)oc(c1C(=O)C)C
InChI:
InChI=1S/C10H13NO4/c1-4-14-10(13)8-7(5(2)12)6(3)15-9(8)11/h4,11H2,1-3H3
InChIKey:
DCRWMYACLRWEAX-UHFFFAOYSA-N

Cite this record

CBID:57668 http://www.chembase.cn/molecule-57668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate
IUPAC Traditional name
ethyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate
Synonyms
Ethyl 4-acetyl-2-amino-5-methyl-3-furoate
CAS Number
99076-38-7
MDL Number
MFCD04066410
PubChem SID
162062431
PubChem CID
1583324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1583324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.832425  H Acceptors
H Donor LogD (pH = 5.5) 1.1413502 
LogD (pH = 7.4) 1.1413502  Log P 1.1413502 
Molar Refractivity 54.8515 cm3 Polarizability 20.204866 Å3
Polar Surface Area 82.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137°C expand Show data source
Hydrophobicity(logP)
1.487 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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