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908245-03-4 molecular structure
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methyl 6-methylpiperidine-3-carboxylate

ChemBase ID: 65941
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
C1(CNC(CC1)C)C(=O)OC
Canonical SMILES:
COC(=O)C1CCC(NC1)C
InChI:
InChI=1S/C8H15NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h6-7,9H,3-5H2,1-2H3
InChIKey:
AJUGGHOVBBTHCD-UHFFFAOYSA-N

Cite this record

CBID:65941 http://www.chembase.cn/molecule-65941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-methylpiperidine-3-carboxylate
IUPAC Traditional name
methyl 6-methylpiperidine-3-carboxylate
Synonyms
Methyl 6-methylpiperidine-3-carboxylate
CAS Number
908245-03-4
MDL Number
MFCD13178893
PubChem SID
162031680
PubChem CID
42628698

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42628698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.5455263  LogD (pH = 7.4) -1.3241806 
Log P 0.59860873  Molar Refractivity 42.1092 cm3
Polarizability 17.03371 Å3 Polar Surface Area 38.33 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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