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831203-34-0 molecular structure
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tert-butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate

ChemBase ID: 290620
Molecular Formular: C12H13BrN2O2
Molecular Mass: 297.14782
Monoisotopic Mass: 296.01603967
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)C(c1ncc(Br)cc1)C#N
Canonical SMILES:
N#CC(c1ccc(cn1)Br)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)9(6-14)10-5-4-8(13)7-15-10/h4-5,7,9H,1-3H3
InChIKey:
PGJMVMLMMGJZLZ-UHFFFAOYSA-N

Cite this record

CBID:290620 http://www.chembase.cn/molecule-290620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate
IUPAC Traditional name
tert-butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate
Synonyms
tert-Butyl 2-(5-bromopyridin-2-yl)-2-cyanoacetate
CAS Number
831203-34-0
PubChem SID
180676151
PubChem CID
53405506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229842 Please log in.
Data Source Data ID
PubChem 53405506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.823294  H Acceptors
H Donor LogD (pH = 5.5) 2.5402484 
LogD (pH = 7.4) 2.540404  Log P 2.540406 
Molar Refractivity 66.3052 cm3 Polarizability 25.808798 Å3
Polar Surface Area 62.98 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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