Home > Compound List > Compound details
72156-70-8 molecular structure
click picture or here to close

N-[4-(13C)methoxyphenyl]acetamide

ChemBase ID: 135563
Molecular Formular: C9H11NO2
Molecular Mass: 166.18179484
Monoisotopic Mass: 166.08233344
SMILES and InChIs

SMILES:
CC(=O)Nc1ccc(cc1)O[13CH3]
Canonical SMILES:
[13CH3]Oc1ccc(cc1)NC(=O)C
InChI:
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)/i2+1
InChIKey:
XVAIDCNLVLTVFM-VQEHIDDOSA-N

Cite this record

CBID:135563 http://www.chembase.cn/molecule-135563.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(13C)methoxyphenyl]acetamide
IUPAC Traditional name
N-[4-(13C)methoxyphenyl]acetamide
Synonyms
N-(4-Methoxy-13C-phenyl)acetamide
Methacetin-(methoxy-13C)
N-(4-Methoxyphenyl)-acetamide-13C
p-Acetanisidine-13C
p-Methoxyacetanilide-13C
Methacetin-13C
N-(4-甲氧基-13C-苯基)乙酰胺
4'-甲氧基乙酰苯胺-甲氧基-13C
CAS Number
72156-70-8
MDL Number
MFCD00084017
PubChem SID
24866674
162229837
PubChem CID
9793926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9793926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.988169  H Acceptors
H Donor LogD (pH = 5.5) 1.0532849 
LogD (pH = 7.4) 1.0532849  Log P 1.0532849 
Molar Refractivity 47.3842 cm3 Polarizability 17.724539 Å3
Polar Surface Area 38.33 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
Alcohol expand Show data source
Chloroform expand Show data source
Apperance
Crystalline Powder expand Show data source
Melting Point
128-130 °C(lit.) expand Show data source
130-132°C expand Show data source
Mass Shift
M+1 expand Show data source
Storage Warning
Light and moisture sensitive expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 166.18 by atom % calculation expand Show data source
Linear Formula
CH3CONHC6H4O13CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 425931 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - M258772 external link
Labelled Methacetin (M258772) is evaluated in a breath test to predict early liver disfunction due to valproic acid and other cause. Methacetin breath test (MBT) is a rapid, non-invasive assessment of liver function in acute severe liver disease and a pot

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle