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1291487-21-2 molecular structure
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tert-butyl N-(5-bromopyridin-2-yl)-N-butylcarbamate

ChemBase ID: 290623
Molecular Formular: C14H21BrN2O2
Molecular Mass: 329.23274
Monoisotopic Mass: 328.07863992
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N(c1ncc(Br)cc1)CCCC
Canonical SMILES:
CCCCN(c1ccc(cn1)Br)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H21BrN2O2/c1-5-6-9-17(13(18)19-14(2,3)4)12-8-7-11(15)10-16-12/h7-8,10H,5-6,9H2,1-4H3
InChIKey:
JFYHNENQXVHJSF-UHFFFAOYSA-N

Cite this record

CBID:290623 http://www.chembase.cn/molecule-290623.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)-N-butylcarbamate
IUPAC Traditional name
tert-butyl N-(5-bromopyridin-2-yl)-N-butylcarbamate
Synonyms
tert-Butyl (5-bromopyridin-2-yl)(butyl)carbamate
CAS Number
1291487-21-2
PubChem SID
180676154
PubChem CID
54758815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229847 Please log in.
Data Source Data ID
PubChem 54758815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2177067  LogD (pH = 7.4) 4.2177095 
Log P 4.2177095  Molar Refractivity 79.1191 cm3
Polarizability 30.691969 Å3 Polar Surface Area 42.43 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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