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133938-45-1 molecular structure
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ethyl 2-[1-(nitromethyl)cyclohexyl]acetate

ChemBase ID: 175255
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C1CCCC(C1)(C[N+](=O)[O-])CC(=O)OCC
Canonical SMILES:
CCOC(=O)CC1(CCCCC1)C[N+](=O)[O-]
InChI:
InChI=1S/C11H19NO4/c1-2-16-10(13)8-11(9-12(14)15)6-4-3-5-7-11/h2-9H2,1H3
InChIKey:
DIXXMLNOGLTXGM-UHFFFAOYSA-N

Cite this record

CBID:175255 http://www.chembase.cn/molecule-175255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[1-(nitromethyl)cyclohexyl]acetate
IUPAC Traditional name
ethyl 2-[1-(nitromethyl)cyclohexyl]acetate
Synonyms
1-(Nitromethyl)cyclohexaneacetic Acid Ethyl Ester
CAS Number
133938-45-1
PubChem SID
164231165
PubChem CID
11128083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N496585 external link Add to cart
PubChem 11128083 external link
Data Source Data ID Price
TRC
N496585 external link Add to cart Please log in.
Data Source Data ID
PubChem 11128083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.643693  H Acceptors
H Donor LogD (pH = 5.5) 2.1385362 
LogD (pH = 7.4) 2.1147778  Log P 2.1388476 
Molar Refractivity 58.5148 cm3 Polarizability 22.996452 Å3
Polar Surface Area 72.12 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
Clear Liquid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N496585 external link
Gabapentin Intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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