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1216620-65-3 molecular structure
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tert-butyl N-(4-bromopyridin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate

ChemBase ID: 67699
Molecular Formular: C15H21BrN2O4
Molecular Mass: 373.24224
Monoisotopic Mass: 372.06846916
SMILES and InChIs

SMILES:
c1(cc(ccn1)Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N(c1nccc(c1)Br)C(=O)OC(C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C15H21BrN2O4/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-9-10(16)7-8-17-11/h7-9H,1-6H3
InChIKey:
CNKRGILVFOHONI-UHFFFAOYSA-N

Cite this record

CBID:67699 http://www.chembase.cn/molecule-67699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-bromopyridin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate
IUPAC Traditional name
tert-butyl N-(4-bromopyridin-2-yl)-N-(tert-butoxycarbonyl)carbamate
Synonyms
N,N-DiBoc-2-amino-4-bromopyridine
CAS Number
1216620-65-3
MDL Number
MFCD11973674
PubChem SID
162033434
PubChem CID
52987634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52987634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3319936  LogD (pH = 7.4) 4.3319936 
Log P 4.3319936  Molar Refractivity 85.3439 cm3
Polarizability 33.408607 Å3 Polar Surface Area 68.73 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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