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474534-38-8 molecular structure
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2-[3-(methoxymethoxy)benzoyl]pyridine

ChemBase ID: 58570
Molecular Formular: C14H13NO3
Molecular Mass: 243.25792
Monoisotopic Mass: 243.08954328
SMILES and InChIs

SMILES:
c1cccc(n1)C(=O)c1cccc(c1)OCOC
Canonical SMILES:
COCOc1cccc(c1)C(=O)c1ccccn1
InChI:
InChI=1S/C14H13NO3/c1-17-10-18-12-6-4-5-11(9-12)14(16)13-7-2-3-8-15-13/h2-9H,10H2,1H3
InChIKey:
VKCQLUAVVXDJHC-UHFFFAOYSA-N

Cite this record

CBID:58570 http://www.chembase.cn/molecule-58570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(methoxymethoxy)benzoyl]pyridine
IUPAC Traditional name
2-[3-(methoxymethoxy)benzoyl]pyridine
Synonyms
[3-(Methoxymethoxy)phenyl](pyridin-2-yl)methanone
CAS Number
474534-38-8
MDL Number
MFCD09055147
PubChem SID
162063333
PubChem CID
15529553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15529553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5058522  LogD (pH = 7.4) 2.506226 
Log P 2.5062308  Molar Refractivity 66.4208 cm3
Polarizability 26.13104 Å3 Polar Surface Area 48.42 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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