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108129-35-7 molecular structure
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4-acetyl-2-amino-5-methylfuran-3-carbonitrile

ChemBase ID: 55999
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
c1(c(c(oc1N)C)C(=O)C)C#N
Canonical SMILES:
N#Cc1c(N)oc(c1C(=O)C)C
InChI:
InChI=1S/C8H8N2O2/c1-4(11)7-5(2)12-8(10)6(7)3-9/h10H2,1-2H3
InChIKey:
GQPUBWAPTSHCLQ-UHFFFAOYSA-N

Cite this record

CBID:55999 http://www.chembase.cn/molecule-55999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetyl-2-amino-5-methylfuran-3-carbonitrile
IUPAC Traditional name
4-acetyl-2-amino-5-methylfuran-3-carbonitrile
Synonyms
4-Acetyl-2-amino-5-methyl-3-furonitrile
CAS Number
108129-35-7
MDL Number
MFCD06618375
PubChem SID
162060762
PubChem CID
4404986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4404986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.845864  H Acceptors
H Donor LogD (pH = 5.5) -0.012838581 
LogD (pH = 7.4) -0.012838595  Log P -0.012838579 
Molar Refractivity 43.7992 cm3 Polarizability 15.733474 Å3
Polar Surface Area 80.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241 - 243°C expand Show data source
Hydrophobicity(logP)
0.343 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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