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873302-38-6 molecular structure
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N-(5-iodopyridin-3-yl)-2,2-dimethylpropanamide

ChemBase ID: 23750
Molecular Formular: C10H13IN2O
Molecular Mass: 304.12749
Monoisotopic Mass: 304.00726105
SMILES and InChIs

SMILES:
c1(cncc(c1)NC(=O)C(C)(C)C)I
Canonical SMILES:
Ic1cncc(c1)NC(=O)C(C)(C)C
InChI:
InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
InChIKey:
ONCHDNICOXMWJL-UHFFFAOYSA-N

Cite this record

CBID:23750 http://www.chembase.cn/molecule-23750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-iodopyridin-3-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(5-iodopyridin-3-yl)-2,2-dimethylpropanamide
Synonyms
N-(5-Iodo-pyridin-3-yl)-2,2-dimethyl-propionamide
N-(5-Iodo-pyridin-3-yl)-2,2-dimethyl-propionamide
CAS Number
873302-38-6
MDL Number
MFCD08235138
PubChem SID
160987057
PubChem CID
24229187

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.381549  H Acceptors
H Donor LogD (pH = 5.5) 2.7211163 
LogD (pH = 7.4) 2.7217522  Log P 2.7217646 
Molar Refractivity 65.829 cm3 Polarizability 25.010902 Å3
Polar Surface Area 41.99 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
Empirical Formula (Hill Notation)
C10H13IN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000378 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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