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127446-35-9 molecular structure
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N-(4-formylpyridin-3-yl)-2,2-dimethylpropanamide

ChemBase ID: 15493
Molecular Formular: C11H14N2O2
Molecular Mass: 206.24106
Monoisotopic Mass: 206.1055277
SMILES and InChIs

SMILES:
C(=O)(C(C)(C)C)Nc1cnccc1C=O
Canonical SMILES:
O=Cc1ccncc1NC(=O)C(C)(C)C
InChI:
InChI=1S/C11H14N2O2/c1-11(2,3)10(15)13-9-6-12-5-4-8(9)7-14/h4-7H,1-3H3,(H,13,15)
InChIKey:
DGVSJDANXUJTRG-UHFFFAOYSA-N

Cite this record

CBID:15493 http://www.chembase.cn/molecule-15493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-formylpyridin-3-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(4-formylpyridin-3-yl)-2,2-dimethylpropanamide
Synonyms
N-(4-Formyl-pyridin-3-yl)-2,2-dimethyl-propionamide
N-(4-Formyl-pyridin-3-yl)-2,2-dimethyl-propionamide
CAS Number
127446-35-9
MDL Number
MFCD06659002
PubChem SID
160978800
PubChem CID
1519484

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.67916  H Acceptors
H Donor LogD (pH = 5.5) 2.1547809 
LogD (pH = 7.4) 2.155294  Log P 2.1553226 
Molar Refractivity 59.0505 cm3 Polarizability 21.7402 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-77°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)
C11H14N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000281 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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