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72540-77-3 molecular structure
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methyl 2-methylpiperidine-2-carboxylate hydrochloride

ChemBase ID: 55840
Molecular Formular: C8H16ClNO2
Molecular Mass: 193.67114
Monoisotopic Mass: 193.08695644
SMILES and InChIs

SMILES:
C1CNC(CC1)(C)C(=O)OC.Cl
Canonical SMILES:
COC(=O)C1(C)CCCCN1.Cl
InChI:
InChI=1S/C8H15NO2.ClH/c1-8(7(10)11-2)5-3-4-6-9-8;/h9H,3-6H2,1-2H3;1H
InChIKey:
FZEWZZLRRJQKKT-UHFFFAOYSA-N

Cite this record

CBID:55840 http://www.chembase.cn/molecule-55840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methylpiperidine-2-carboxylate hydrochloride
IUPAC Traditional name
methyl 2-methylpiperidine-2-carboxylate hydrochloride
Synonyms
Methyl 2-methylpiperidine-2-carboxylate hydrochloride
CAS Number
72540-77-3
MDL Number
MFCD14582619
PubChem SID
162060603
PubChem CID
56773802

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56773802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.23677403  LogD (pH = 7.4) 0.857196 
Log P 0.9260872  Molar Refractivity 42.1477 cm3
Polarizability 17.03371 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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