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74696-96-1 molecular structure
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3-acetyl-7-(diethylamino)-2H-chromen-2-one

ChemBase ID: 88461
Molecular Formular: C15H17NO3
Molecular Mass: 259.30038
Monoisotopic Mass: 259.12084341
SMILES and InChIs

SMILES:
o1c2cc(ccc2cc(c1=O)C(=O)C)N(CC)CC
Canonical SMILES:
CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)C)CC
InChI:
InChI=1S/C15H17NO3/c1-4-16(5-2)12-7-6-11-8-13(10(3)17)15(18)19-14(11)9-12/h6-9H,4-5H2,1-3H3
InChIKey:
JQYDECSZBZCKFQ-UHFFFAOYSA-N

Cite this record

CBID:88461 http://www.chembase.cn/molecule-88461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-7-(diethylamino)-2H-chromen-2-one
IUPAC Traditional name
3-acetyl-7-(diethylamino)chromen-2-one
Synonyms
3-Acetyl-7-(diethylamino)-2H-chromen-2-one
3-Acetyl-7-(diethylamino)-2H-chromen-2-one
3-Acetyl-7-(diethylamino)-2-oxo-2H-chromene
3-Acetyl-7-(diethylamino)coumarin
CAS Number
74696-96-1
MDL Number
MFCD00068687
PubChem SID
162075412
PubChem CID
688763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.36887  H Acceptors
H Donor LogD (pH = 5.5) 2.5013146 
LogD (pH = 7.4) 2.521623  Log P 2.521888 
Molar Refractivity 75.0998 cm3 Polarizability 27.957638 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.408 expand Show data source
Hydrophobicity(logP)
2.635 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% expand Show data source
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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