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1045858-10-3 molecular structure
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tert-butyl N-(5-methoxy-4-methylpyridin-3-yl)carbamate

ChemBase ID: 32446
Molecular Formular: C12H18N2O3
Molecular Mass: 238.28292
Monoisotopic Mass: 238.13174245
SMILES and InChIs

SMILES:
c1(cncc(c1C)NC(=O)OC(C)(C)C)OC
Canonical SMILES:
COc1cncc(c1C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H18N2O3/c1-8-9(6-13-7-10(8)16-5)14-11(15)17-12(2,3)4/h6-7H,1-5H3,(H,14,15)
InChIKey:
MLXHDVCEKKKMHN-UHFFFAOYSA-N

Cite this record

CBID:32446 http://www.chembase.cn/molecule-32446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-methoxy-4-methylpyridin-3-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-methoxy-4-methylpyridin-3-yl)carbamate
Synonyms
tert-Butyl 5-methoxy-4-methylpyridin-3-ylcarbamate
tert-Butyl 5-methoxy-4-methylpyridin-3-ylcarbamate
CAS Number
1045858-10-3
MDL Number
MFCD11052838
PubChem SID
160995753
PubChem CID
44596670

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.2610445  H Acceptors
H Donor LogD (pH = 5.5) 1.9203166 
LogD (pH = 7.4) 2.0207896  Log P 2.0222847 
Molar Refractivity 65.6977 cm3 Polarizability 24.832361 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)
C12H18N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000449 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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