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1045859-16-2 molecular structure
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tert-butyl N-[5-methoxy-4-(prop-2-en-1-yl)pyridin-3-yl]carbamate

ChemBase ID: 32469
Molecular Formular: C14H20N2O3
Molecular Mass: 264.3202
Monoisotopic Mass: 264.14739251
SMILES and InChIs

SMILES:
c1(cncc(c1CC=C)NC(=O)OC(C)(C)C)OC
Canonical SMILES:
C=CCc1c(cncc1OC)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O3/c1-6-7-10-11(8-15-9-12(10)18-5)16-13(17)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3,(H,16,17)
InChIKey:
UAKZRZZYGKNUBZ-UHFFFAOYSA-N

Cite this record

CBID:32469 http://www.chembase.cn/molecule-32469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[5-methoxy-4-(prop-2-en-1-yl)pyridin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[5-methoxy-4-(prop-2-en-1-yl)pyridin-3-yl]carbamate
Synonyms
tert-Butyl 4-allyl-5-methoxypyridin-3-ylcarbamate
tert-Butyl 4-allyl-5-methoxypyridin-3-ylcarbamate
CAS Number
1045859-16-2
MDL Number
MFCD11052854
PubChem SID
160995776
PubChem CID
45361749

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.098214  H Acceptors
H Donor LogD (pH = 5.5) 2.5985348 
LogD (pH = 7.4) 2.6073122  Log P 2.607434 
Molar Refractivity 74.9438 cm3 Polarizability 28.331837 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
97% expand Show data source
Empirical Formula (Hill Notation)
C14H20N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000472 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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