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551950-43-7 molecular structure
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2,2-dimethyl-N-[3-(prop-2-en-1-yl)pyridin-2-yl]propanamide

ChemBase ID: 16269
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
c1cnc(c(c1)CC=C)NC(=O)C(C)(C)C
Canonical SMILES:
C=CCc1cccnc1NC(=O)C(C)(C)C
InChI:
InChI=1S/C13H18N2O/c1-5-7-10-8-6-9-14-11(10)15-12(16)13(2,3)4/h5-6,8-9H,1,7H2,2-4H3,(H,14,15,16)
InChIKey:
UCOZVKNANWZAOQ-UHFFFAOYSA-N

Cite this record

CBID:16269 http://www.chembase.cn/molecule-16269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-N-[3-(prop-2-en-1-yl)pyridin-2-yl]propanamide
IUPAC Traditional name
2,2-dimethyl-N-[3-(prop-2-en-1-yl)pyridin-2-yl]propanamide
Synonyms
N-(3-Allyl-pyridin-2-yl)-2,2-dimethyl-propionamide
N-(3-Allyl-pyridin-2-yl)-2,2-dimethyl-propionamide
CAS Number
551950-43-7
MDL Number
MFCD05663511
PubChem SID
160979576
PubChem CID
17750169

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.892156  H Acceptors
H Donor LogD (pH = 5.5) 3.476329 
LogD (pH = 7.4) 3.4857135  Log P 3.4858484 
Molar Refractivity 67.0673 cm3 Polarizability 25.120659 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74.0-74.6°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)
C13H18N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000267 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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