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635678-09-0 molecular structure
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methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate

ChemBase ID: 53763
Molecular Formular: C16H23NO4
Molecular Mass: 293.35812
Monoisotopic Mass: 293.16270822
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(OCC2CCN(CC2)C)cc1)OC)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)OC)OCC1CCN(CC1)C
InChI:
InChI=1S/C16H23NO4/c1-17-8-6-12(7-9-17)11-21-14-5-4-13(16(18)20-3)10-15(14)19-2/h4-5,10,12H,6-9,11H2,1-3H3
InChIKey:
FSRPHDCRLVCNAS-UHFFFAOYSA-N

Cite this record

CBID:53763 http://www.chembase.cn/molecule-53763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate
IUPAC Traditional name
methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate
Synonyms
Methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)-methoxy]benzoate
methyl 3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzoate
CAS Number
635678-09-0
MDL Number
MFCD18157679
PubChem SID
162058526
PubChem CID
11645014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11645014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1160781  LogD (pH = 7.4) 0.4070236 
Log P 2.148787  Molar Refractivity 81.2788 cm3
Polarizability 31.637152 Å3 Polar Surface Area 48.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85 °C expand Show data source
83-85°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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