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1159000-89-1 molecular structure
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2-(5-bromopyridin-2-yl)-N-tert-butylacetamide

ChemBase ID: 290637
Molecular Formular: C11H15BrN2O
Molecular Mass: 271.1536
Monoisotopic Mass: 270.03677511
SMILES and InChIs

SMILES:
O=C(NC(C)(C)C)Cc1ncc(Br)cc1
Canonical SMILES:
O=C(NC(C)(C)C)Cc1ccc(cn1)Br
InChI:
InChI=1S/C11H15BrN2O/c1-11(2,3)14-10(15)6-9-5-4-8(12)7-13-9/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKey:
QHCBRCRSMMSJCV-UHFFFAOYSA-N

Cite this record

CBID:290637 http://www.chembase.cn/molecule-290637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-bromopyridin-2-yl)-N-tert-butylacetamide
IUPAC Traditional name
2-(5-bromopyridin-2-yl)-N-tert-butylacetamide
Synonyms
2-(5-Bromopyridin-2-yl)-N-(tert-butyl)acetamide
CAS Number
1159000-89-1
PubChem SID
180676168
PubChem CID
46739529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229906 Please log in.
Data Source Data ID
PubChem 46739529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.284914  H Acceptors
H Donor LogD (pH = 5.5) 2.01804 
LogD (pH = 7.4) 2.0186105  Log P 2.0186176 
Molar Refractivity 62.984 cm3 Polarizability 24.486418 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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