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882016-49-1 molecular structure
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N-[5-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide

ChemBase ID: 23763
Molecular Formular: C11H16N2O2
Molecular Mass: 208.25694
Monoisotopic Mass: 208.12117776
SMILES and InChIs

SMILES:
c1(cnc(cc1)NC(=O)C(C)(C)C)CO
Canonical SMILES:
OCc1ccc(nc1)NC(=O)C(C)(C)C
InChI:
InChI=1S/C11H16N2O2/c1-11(2,3)10(15)13-9-5-4-8(7-14)6-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
InChIKey:
ALJCDLWGLGUXGZ-UHFFFAOYSA-N

Cite this record

CBID:23763 http://www.chembase.cn/molecule-23763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[5-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
IUPAC Traditional name
N-[5-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
Synonyms
N-(5-Hydroxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide
N-(5-Hydroxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide
CAS Number
882016-49-1
MDL Number
MFCD08457784
PubChem SID
160987070
PubChem CID
24229196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.9917965  H Acceptors
H Donor LogD (pH = 5.5) 1.6144539 
LogD (pH = 7.4) 1.6198478  Log P 1.619928 
Molar Refractivity 59.5959 cm3 Polarizability 22.297583 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 - ADE000389 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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