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164464-66-8 molecular structure
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benzyl 4-methylpyridine-3-carboxylate

ChemBase ID: 292922
Molecular Formular: C14H13NO2
Molecular Mass: 227.25852
Monoisotopic Mass: 227.09462866
SMILES and InChIs

SMILES:
O=C(OCc1ccccc1)c1cnccc1C
Canonical SMILES:
O=C(c1cnccc1C)OCc1ccccc1
InChI:
InChI=1S/C14H13NO2/c1-11-7-8-15-9-13(11)14(16)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey:
PJSYWRWXWPEOEL-UHFFFAOYSA-N

Cite this record

CBID:292922 http://www.chembase.cn/molecule-292922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-methylpyridine-3-carboxylate
IUPAC Traditional name
benzyl 4-methylpyridine-3-carboxylate
Synonyms
Benzyl 4-methylnicotinate
CAS Number
164464-66-8
PubChem SID
180678453
PubChem CID
54192890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241800 Please log in.
Data Source Data ID
PubChem 54192890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9732018  LogD (pH = 7.4) 2.9966357 
Log P 2.996945  Molar Refractivity 65.5802 cm3
Polarizability 25.204582 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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