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40188-45-2 molecular structure
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N-(3-acetyl-4-hydroxyphenyl)butanamide

ChemBase ID: 141916
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
CCCC(=O)Nc1ccc(c(c1)C(=O)C)O
Canonical SMILES:
CCCC(=O)Nc1ccc(c(c1)C(=O)C)O
InChI:
InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)
InChIKey:
FGWZEOPEZISTTR-UHFFFAOYSA-N

Cite this record

CBID:141916 http://www.chembase.cn/molecule-141916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-acetyl-4-hydroxyphenyl)butanamide
IUPAC Traditional name
N-(3-acetyl-4-hydroxyphenyl)butanamide
Synonyms
5'-Butyramido-2'-hydroxyacetophenone
N-(3-Acetyl-4-hydroxyphenyl)butyramide
3-Acetyl-4-hydroxybutyranilide
2-Acetyl 4-butyramidophenol
N-(3-Acetyl-4-hydroxyphenyl)butanamide
2-Acetyl-4-butyramidophenol
3'-Acetyl-4'-hydroxybutyranilide
N-(3-Acetyl-4-hydroxyphenyl)butanamide
N-(3-Acetyl-4-hydroxyphenyl)butyramide
Acebutolol Impurity C (EP)
N-(3-Acetyl-4-hydroxyphenyl)butanamide
5'-丁酰氨基-2'-羟基苯乙酮
2-乙酰基-4-丁酰胺基苯酚
2-乙酰基-4-丁酰胺基苯酚
CAS Number
40188-45-2
EC Number
254-831-0
MDL Number
MFCD00798556
PubChem SID
24882811
162236149
PubChem CID
736331

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.093974  H Acceptors
H Donor LogD (pH = 5.5) 2.2600331 
LogD (pH = 7.4) 2.2515082  Log P 2.2601428 
Molar Refractivity 62.5326 cm3 Polarizability 23.241552 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-126 °C(lit.) expand Show data source
124-126°C expand Show data source
Hydrophobicity(logP)
2.132 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2CH2CONHC6H3(OH)COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 636878 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - A178975 external link
Acebutolol (A123800) impurity; also a new metabolite of Acebutolol in human urine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Andresen, B.D., et al.: Drug Metab. Dispos., 7, 360 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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