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851102-44-8 molecular structure
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N-(6-iodopyridin-2-yl)-2,2-dimethylpropanamide

ChemBase ID: 21392
Molecular Formular: C10H13IN2O
Molecular Mass: 304.12749
Monoisotopic Mass: 304.00726105
SMILES and InChIs

SMILES:
C(=O)(C(C)(C)C)Nc1cccc(n1)I
Canonical SMILES:
O=C(C(C)(C)C)Nc1cccc(n1)I
InChI:
InChI=1S/C10H13IN2O/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
InChIKey:
IQGOXDICYLCUCO-UHFFFAOYSA-N

Cite this record

CBID:21392 http://www.chembase.cn/molecule-21392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-iodopyridin-2-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(6-iodopyridin-2-yl)-2,2-dimethylpropanamide
Synonyms
N-(6-Iodo-pyridin-2-yl)-2,2-dimethyl-propionamide
N-(6-Iodo-pyridin-2-yl)-2,2-dimethyl-propionamide
CAS Number
851102-44-8
MDL Number
MFCD07779516
PubChem SID
160984699
PubChem CID
24229169

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.933015  H Acceptors
H Donor LogD (pH = 5.5) 3.3488052 
LogD (pH = 7.4) 3.3487976  Log P 3.3488097 
Molar Refractivity 65.8506 cm3 Polarizability 25.090271 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
109-110°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)
C10H13IN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000346 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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