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40547-58-8 molecular structure
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N-(4-acetyl-3-hydroxyphenyl)acetamide

ChemBase ID: 101035
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
c1(c(cc(NC(=O)C)cc1)O)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)O)C(=O)C
InChI:
InChI=1S/C10H11NO3/c1-6(12)9-4-3-8(5-10(9)14)11-7(2)13/h3-5,14H,1-2H3,(H,11,13)
InChIKey:
ZSSHNMZQDWSUJJ-UHFFFAOYSA-N

Cite this record

CBID:101035 http://www.chembase.cn/molecule-101035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-acetyl-3-hydroxyphenyl)acetamide
IUPAC Traditional name
N-(4-acetyl-3-hydroxyphenyl)acetamide
Synonyms
N1-(4-acetyl-3-hydroxyphenyl)acetamide
N-(4-acetyl-3-hydroxyphenyl)acetamide
CAS Number
40547-58-8
MDL Number
MFCD00026134
PubChem SID
162086709
PubChem CID
2775185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.8319845  H Acceptors
H Donor LogD (pH = 5.5) 1.1150184 
LogD (pH = 7.4) 1.1134473  Log P 1.1150384 
Molar Refractivity 53.3047 cm3 Polarizability 19.5729 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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