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446299-84-9 molecular structure
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N-(5-bromo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide

ChemBase ID: 296436
Molecular Formular: C11H15BrN2O
Molecular Mass: 271.1536
Monoisotopic Mass: 270.03677511
SMILES and InChIs

SMILES:
Cc1cc(cnc1NC(=O)C(C)(C)C)Br
Canonical SMILES:
Brc1cnc(c(c1)C)NC(=O)C(C)(C)C
InChI:
InChI=1S/C11H15BrN2O/c1-7-5-8(12)6-13-9(7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKey:
DJAJPKVIGCOGCY-UHFFFAOYSA-N

Cite this record

CBID:296436 http://www.chembase.cn/molecule-296436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-bromo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(5-bromo-3-methylpyridin-2-yl)-2,2-dimethylpropanamide
Synonyms
N-(5-Bromo-3-methyl-2-pyridyl)pivalamide
5-Bromo-3-methyl-2-(2,2,2-trimethylacetamido)pyridine
5-溴-3-甲基-2-(2,2,2-三甲基乙酰氨基)吡啶
CAS Number
446299-84-9
MDL Number
MFCD09037447
PubChem SID
180681967
PubChem CID
42553022

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.033352  H Acceptors
H Donor LogD (pH = 5.5) 3.6685822 
LogD (pH = 7.4) 3.6694312  Log P 3.6694517 
Molar Refractivity 65.444 cm3 Polarizability 24.410341 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
125-128°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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