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113975-32-9 molecular structure
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N-(4-iodopyridin-3-yl)-2,2-dimethylpropanamide

ChemBase ID: 16277
Molecular Formular: C10H13IN2O
Molecular Mass: 304.12749
Monoisotopic Mass: 304.00726105
SMILES and InChIs

SMILES:
C(=O)(C(C)(C)C)Nc1cnccc1I
Canonical SMILES:
O=C(C(C)(C)C)Nc1cnccc1I
InChI:
InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-6-12-5-4-7(8)11/h4-6H,1-3H3,(H,13,14)
InChIKey:
MWRKADKNFCJKNN-UHFFFAOYSA-N

Cite this record

CBID:16277 http://www.chembase.cn/molecule-16277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-iodopyridin-3-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(4-iodopyridin-3-yl)-2,2-dimethylpropanamide
Synonyms
N-(4-Iodo-pyridin-3-yl)-2,2-dimethyl-propionamide
N-(4-Iodo-3-pyridyl)pivalamide
4-Iodo-3-(2,2,2-trimethylacetamido)pyridine
N-(4-Iodo-pyridin-3-yl)-2,2-dimethyl-propionamide
4-碘-3-(2,2,2-三甲基乙酰氨基)吡啶
CAS Number
113975-32-9
MDL Number
MFCD06659003
PubChem SID
160979584
PubChem CID
10447729

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.7853155  H Acceptors
H Donor LogD (pH = 5.5) 2.7191486 
LogD (pH = 7.4) 2.7217145  Log P 2.7217646 
Molar Refractivity 65.829 cm3 Polarizability 25.011135 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
117.0-117.1°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
98% expand Show data source
Empirical Formula (Hill Notation)
C10H13IN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000282 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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