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105-40-8 molecular structure
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ethyl N-methylcarbamate

ChemBase ID: 2569
Molecular Formular: C4H9NO2
Molecular Mass: 103.11976
Monoisotopic Mass: 103.06332853
SMILES and InChIs

SMILES:
CCOC(=O)NC
Canonical SMILES:
CCOC(=O)NC
InChI:
InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)
InChIKey:
SURZCVYFPAXNGN-UHFFFAOYSA-N

Cite this record

CBID:2569 http://www.chembase.cn/molecule-2569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl N-methylcarbamate
IUPAC Traditional name
ethyl N-methylcarbamate
Synonyms
Methyl-Carbamic Acid Ethyl Ester
ETHYL-N-METHYLCARBAMATE
CAS Number
105-40-8
PubChem SID
160966019
46505761
PubChem CID
7752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05205861 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 15.216884  H Acceptors
H Donor LogD (pH = 5.5) 0.16948684 
LogD (pH = 7.4) 0.16948682  Log P 0.16948684 
Molar Refractivity 25.7348 cm3 Polarizability 10.050503 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.4  LOG S 0.49 
Solubility (Water) 3.21e+02 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank
MP Biomedicals - 05205861 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB02856 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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