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54484-57-0 molecular structure
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(3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione

ChemBase ID: 250510
Molecular Formular: C7H10ClNO2
Molecular Mass: 175.6128
Monoisotopic Mass: 175.04000625
SMILES and InChIs

SMILES:
C(=C(\N)/C)(\C(=O)CCl)/C(=O)C
Canonical SMILES:
ClCC(=O)/C(=C(\N)/C)/C(=O)C
InChI:
InChI=1S/C7H10ClNO2/c1-4(9)7(5(2)10)6(11)3-8/h3,9H2,1-2H3/b7-4-
InChIKey:
JGIMJZZRCJXDRV-DAXSKMNVSA-N

Cite this record

CBID:250510 http://www.chembase.cn/molecule-250510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione
IUPAC Traditional name
(3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione
Synonyms
(3Z)-3-(1-aminoethylidene)-1-chloropentane-2,4-dione
CAS Number
54484-57-0
MDL Number
MFCD07366425
PubChem SID
164306420
PubChem CID
16226774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14863 external link Add to cart Please log in.
Data Source Data ID
PubChem 16226774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.520712  H Acceptors
H Donor LogD (pH = 5.5) 0.15449737 
LogD (pH = 7.4) 0.16144197  Log P 0.16153122 
Molar Refractivity 44.6754 cm3 Polarizability 16.563076 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
54 - 56°C expand Show data source
Hydrophobicity(logP)
-0.71 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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