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342603-10-5 molecular structure
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tert-butyl N-(5-methoxypyridin-3-yl)carbamate

ChemBase ID: 32433
Molecular Formular: C11H16N2O3
Molecular Mass: 224.25634
Monoisotopic Mass: 224.11609238
SMILES and InChIs

SMILES:
c1(cncc(c1)NC(=O)OC(C)(C)C)OC
Canonical SMILES:
COc1cncc(c1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13-8-5-9(15-4)7-12-6-8/h5-7H,1-4H3,(H,13,14)
InChIKey:
FUSHCJZMKFNATD-UHFFFAOYSA-N

Cite this record

CBID:32433 http://www.chembase.cn/molecule-32433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-methoxypyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-methoxypyridin-3-yl)carbamate
Synonyms
tert-Butyl 5-methoxypyridin-3-ylcarbamate
tert-Butyl 5-methoxypyridin-3-ylcarbamate
tert-Butyl (5-methoxypyridin-3-yl)carbamate
CAS Number
342603-10-5
MDL Number
MFCD11052831
PubChem SID
160995740
PubChem CID
11424623

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.193085  H Acceptors
H Donor LogD (pH = 5.5) 1.4986181 
LogD (pH = 7.4) 1.5087258  Log P 1.5088633 
Molar Refractivity 60.6565 cm3 Polarizability 23.073206 Å3
Polar Surface Area 60.45 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H16N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000436 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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