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51363-00-9 molecular structure
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4-(pyridin-2-yloxy)benzoic acid

ChemBase ID: 101305
Molecular Formular: C12H9NO3
Molecular Mass: 215.20476
Monoisotopic Mass: 215.05824315
SMILES and InChIs

SMILES:
C(=O)(c1ccc(Oc2ncccc2)cc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)Oc1ccccn1
InChI:
InChI=1S/C12H9NO3/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
InChIKey:
GKSKQZLHPWBLJL-UHFFFAOYSA-N

Cite this record

CBID:101305 http://www.chembase.cn/molecule-101305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-2-yloxy)benzoic acid
IUPAC Traditional name
4-(pyridin-2-yloxy)benzoic acid
Synonyms
4-(pyrid-2-yloxy)benzoic acid
CAS Number
51363-00-9
MDL Number
MFCD08435897
PubChem SID
162089184
PubChem CID
22262052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 22262052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2691374  H Acceptors
H Donor LogD (pH = 5.5) 1.2522163 
LogD (pH = 7.4) -0.47892126  Log P 2.507901 
Molar Refractivity 57.7116 cm3 Polarizability 22.092218 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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