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227939-01-7 molecular structure
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tert-butyl N-[(5-bromopyridin-2-yl)methyl]carbamate

ChemBase ID: 68386
Molecular Formular: C11H15BrN2O2
Molecular Mass: 287.153
Monoisotopic Mass: 286.03168973
SMILES and InChIs

SMILES:
C(=O)(NCc1ccc(cn1)Br)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCc1ccc(cn1)Br
InChI:
InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-7-9-5-4-8(12)6-13-9/h4-6H,7H2,1-3H3,(H,14,15)
InChIKey:
VZSVACAXEJGOMW-UHFFFAOYSA-N

Cite this record

CBID:68386 http://www.chembase.cn/molecule-68386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(5-bromopyridin-2-yl)methyl]carbamate
IUPAC Traditional name
tert-butyl N-[(5-bromopyridin-2-yl)methyl]carbamate
Synonyms
(5-Bromopyridin-2-ylmethyl)carbamic acid tert-butyl ester
tert-Butyl ((5-bromopyridin-2-yl)methyl)carbamate
tert-Butyl (5-bromopyridin-2-yl)(methyl)carbamate
tert-butyl (5-bromopyridin-2-yl)methylcarbamate
CAS Number
227939-01-7
1188477-11-3
MDL Number
MFCD11520868
MFCD06411381
PubChem SID
162034117
PubChem CID
45789881

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.914448  H Acceptors
H Donor LogD (pH = 5.5) 2.2232935 
LogD (pH = 7.4) 2.2236578  Log P 2.2236638 
Molar Refractivity 64.3481 cm3 Polarizability 25.244099 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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