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512842-15-8 molecular structure
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N-(3,4-dimethylphenyl)-2-methoxybenzamide

ChemBase ID: 300854
Molecular Formular: C16H17NO2
Molecular Mass: 255.31168
Monoisotopic Mass: 255.12592879
SMILES and InChIs

SMILES:
Cc1ccc(cc1C)NC(=O)c1ccccc1OC
Canonical SMILES:
COc1ccccc1C(=O)Nc1ccc(c(c1)C)C
InChI:
InChI=1S/C16H17NO2/c1-11-8-9-13(10-12(11)2)17-16(18)14-6-4-5-7-15(14)19-3/h4-10H,1-3H3,(H,17,18)
InChIKey:
CENWKDRFRAVJKF-UHFFFAOYSA-N

Cite this record

CBID:300854 http://www.chembase.cn/molecule-300854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dimethylphenyl)-2-methoxybenzamide
IUPAC Traditional name
N-(3,4-dimethylphenyl)-2-methoxybenzamide
Synonyms
2-Methoxy-N-(3,4-dimethylphenyl)benzamide
CAS Number
512842-15-8
MDL Number
MFCD01152892

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8033  H Acceptors
H Donor LogD (pH = 5.5) 3.934302 
LogD (pH = 7.4) 3.9343019  Log P 3.934302 
Molar Refractivity 78.1371 cm3 Polarizability 28.988274 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-P501 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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