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156086-12-3 molecular structure
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N-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)benzamide

ChemBase ID: 301081
Molecular Formular: C16H17NO4
Molecular Mass: 287.31048
Monoisotopic Mass: 287.11575803
SMILES and InChIs

SMILES:
COc1ccc(cc1OC)NC(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1ccc(c(c1)OC)OC
InChI:
InChI=1S/C16H17NO4/c1-20-14-8-7-13(9-15(14)21-2)17-16(19)12-5-3-11(10-18)4-6-12/h3-9,18H,10H2,1-2H3,(H,17,19)
InChIKey:
XDFVEZAHBNYZDT-UHFFFAOYSA-N

Cite this record

CBID:301081 http://www.chembase.cn/molecule-301081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)benzamide
IUPAC Traditional name
N-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)benzamide
Synonyms
4-Methoxy-N-(3,4-dimethoxyphenyl)benzamide
CAS Number
156086-12-3
MDL Number
MFCD00751150

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.6699915  H Acceptors
H Donor LogD (pH = 5.5) 1.9824383 
LogD (pH = 7.4) 1.9824381  Log P 1.9824383 
Molar Refractivity 81.3338 cm3 Polarizability 30.432123 Å3
Polar Surface Area 67.79 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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