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328015-11-8 molecular structure
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4-(hydroxymethyl)-N-pentylbenzamide

ChemBase ID: 300506
Molecular Formular: C13H19NO2
Molecular Mass: 221.29546
Monoisotopic Mass: 221.14157885
SMILES and InChIs

SMILES:
CCCCCNC(=O)c1ccc(cc1)CO
Canonical SMILES:
CCCCCNC(=O)c1ccc(cc1)CO
InChI:
InChI=1S/C13H19NO2/c1-2-3-4-9-14-13(16)12-7-5-11(10-15)6-8-12/h5-8,15H,2-4,9-10H2,1H3,(H,14,16)
InChIKey:
HRSHRIJFXADCPQ-UHFFFAOYSA-N

Cite this record

CBID:300506 http://www.chembase.cn/molecule-300506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-N-pentylbenzamide
IUPAC Traditional name
4-(hydroxymethyl)-N-pentylbenzamide
Synonyms
4-Methoxy-N-n-pentylbenzamide
CAS Number
328015-11-8
MDL Number
MFCD01212128

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.60222  H Acceptors
H Donor LogD (pH = 5.5) 2.0486798 
LogD (pH = 7.4) 2.04868  Log P 2.04868 
Molar Refractivity 65.3236 cm3 Polarizability 24.819439 Å3
Polar Surface Area 49.33 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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