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653584-64-6 molecular structure
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N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide

ChemBase ID: 16196
Molecular Formular: C11H16N2O2
Molecular Mass: 208.25694
Monoisotopic Mass: 208.12117776
SMILES and InChIs

SMILES:
C(=O)(C(C)(C)C)Nc1cnccc1CO
Canonical SMILES:
OCc1ccncc1NC(=O)C(C)(C)C
InChI:
InChI=1S/C11H16N2O2/c1-11(2,3)10(15)13-9-6-12-5-4-8(9)7-14/h4-6,14H,7H2,1-3H3,(H,13,15)
InChIKey:
AQXVQTJWSOVCFB-UHFFFAOYSA-N

Cite this record

CBID:16196 http://www.chembase.cn/molecule-16196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
IUPAC Traditional name
N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
Synonyms
N-(4-Hydroxymethyl-pyridin-3-yl)-2,2-dimethyl-propionamide
N-(4-Hydroxymethyl-pyridin-3-yl)-2,2-dimethyl-propionamide
CAS Number
653584-64-6
MDL Number
MFCD06659004
PubChem SID
160979503
PubChem CID
17998783

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.158131  H Acceptors
H Donor LogD (pH = 5.5) 1.0030082 
LogD (pH = 7.4) 1.0251713  Log P 1.0254704 
Molar Refractivity 59.2824 cm3 Polarizability 22.294899 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-113.5°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H16N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000284 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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