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1215476-69-9 molecular structure
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benzyl N-[2-methanesulfonyl(1,2-13C2)ethyl](15N)carbamate

ChemBase ID: 174247
Molecular Formular: C11H15NO4S
Molecular Mass: 260.28481857
Monoisotopic Mass: 260.07592353
SMILES and InChIs

SMILES:
CS(=O)(=O)[13CH2][13CH2][15NH]C(=O)OCc1ccccc1
Canonical SMILES:
O=C([15NH][13CH2][13CH2]S(=O)(=O)C)OCc1ccccc1
InChI:
InChI=1S/C11H15NO4S/c1-17(14,15)8-7-12-11(13)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/i7+1,8+1,12+1
InChIKey:
GBZPEWCCUWBQKF-CTYYVGBOSA-N

Cite this record

CBID:174247 http://www.chembase.cn/molecule-174247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[2-methanesulfonyl(1,2-13C2)ethyl](15N)carbamate
IUPAC Traditional name
benzyl N-[2-methanesulfonyl(1,2-13C2)ethyl](15N)carbamate
Synonyms
[2-(Methylsulfonyl)ethyl]carbamic Acid-13C2,15N Phenylmethyl Ester
[2-(Methylsulfonyl)ethyl]carbamic Acid-13C2,15N Benzyl Ester
CAS Number
1215476-69-9
PubChem SID
164230157
PubChem CID
57370115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326232 external link Add to cart
PubChem 57370115 external link
Data Source Data ID Price
TRC
M326232 external link Add to cart Please log in.
Data Source Data ID
PubChem 57370115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.376755  H Acceptors
H Donor LogD (pH = 5.5) 0.21684453 
LogD (pH = 7.4) 0.21684448  Log P 0.21684453 
Molar Refractivity 63.6662 cm3 Polarizability 25.658554 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate, expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326232 external link
Intermediate in the production of labelled Lapatinib.

REFERENCES

REFERENCES

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  • • Godeneche, D., et al.: Drug Metab. Disposition, 21, 93 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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