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124401-38-3 molecular structure
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4-methyl-3-oxo-N-phenylpentanamide

ChemBase ID: 176589
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
c1(ccccc1)NC(=O)CC(=O)C(C)C
Canonical SMILES:
CC(C(=O)CC(=O)Nc1ccccc1)C
InChI:
InChI=1S/C12H15NO2/c1-9(2)11(14)8-12(15)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKey:
ADHRFDCBLJVNFO-UHFFFAOYSA-N

Cite this record

CBID:176589 http://www.chembase.cn/molecule-176589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3-oxo-N-phenylpentanamide
IUPAC Traditional name
4-methyl-3-oxo-N-phenylpentanamide
Synonyms
N-Phenyl-4-methyl-3-oxopentanamide
4-Methyl-3-oxopentanoic Acid Anilide
N-Phenyl Isobutyrylacetamide
CAS Number
124401-38-3
PubChem SID
164232499
PubChem CID
10219899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P335325 external link Add to cart
PubChem 10219899 external link
Data Source Data ID Price
TRC
P335325 external link Add to cart Please log in.
Data Source Data ID
PubChem 10219899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.793474  H Acceptors
H Donor LogD (pH = 5.5) 2.67633 
LogD (pH = 7.4) 2.676157  Log P 2.6763322 
Molar Refractivity 60.0176 cm3 Polarizability 22.644493 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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