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550300-23-7 molecular structure
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2-methoxy-N-(propan-2-yl)benzamide

ChemBase ID: 299319
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
CC(C)NC(=O)c1ccccc1OC
Canonical SMILES:
COc1ccccc1C(=O)NC(C)C
InChI:
InChI=1S/C11H15NO2/c1-8(2)12-11(13)9-6-4-5-7-10(9)14-3/h4-8H,1-3H3,(H,12,13)
InChIKey:
HLJOTMHBUBWEEX-UHFFFAOYSA-N

Cite this record

CBID:299319 http://www.chembase.cn/molecule-299319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-N-(propan-2-yl)benzamide
IUPAC Traditional name
N-isopropyl-2-methoxybenzamide
Synonyms
N-Isopropyl-2-methoxybenzamide
CAS Number
550300-23-7
PubChem SID
180684850
PubChem CID
4449169

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 4449169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.2673645  H Acceptors
H Donor LogD (pH = 5.5) 1.6632738 
LogD (pH = 7.4) 1.6632738  Log P 1.6632739 
Molar Refractivity 55.6637 cm3 Polarizability 21.201988 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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