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36701-88-9 molecular structure
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methyl 2-phenoxypyridine-3-carboxylate

ChemBase ID: 79419
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
O(c1ncccc1C(=O)OC)c1ccccc1
Canonical SMILES:
COC(=O)c1cccnc1Oc1ccccc1
InChI:
InChI=1S/C13H11NO3/c1-16-13(15)11-8-5-9-14-12(11)17-10-6-3-2-4-7-10/h2-9H,1H3
InChIKey:
CYBVAKNBOUITGD-UHFFFAOYSA-N

Cite this record

CBID:79419 http://www.chembase.cn/molecule-79419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-phenoxypyridine-3-carboxylate
IUPAC Traditional name
methyl 2-phenoxypyridine-3-carboxylate
Synonyms
methyl 2-phenoxynicotinate
CAS Number
36701-88-9
MDL Number
MFCD00100674
PubChem SID
162044182
PubChem CID
215890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 215890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.853792  LogD (pH = 7.4) 2.853795 
Log P 2.853795  Molar Refractivity 62.4807 cm3
Polarizability 24.18589 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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