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1019353-19-5 molecular structure
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2-(cyclohexyloxy)pyridine-4-carboxylic acid

ChemBase ID: 78435
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
n1c(cc(cc1)C(=O)O)OC1CCCCC1
Canonical SMILES:
OC(=O)c1ccnc(c1)OC1CCCCC1
InChI:
InChI=1S/C12H15NO3/c14-12(15)9-6-7-13-11(8-9)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,14,15)
InChIKey:
FSXGMVHSSOAENQ-UHFFFAOYSA-N

Cite this record

CBID:78435 http://www.chembase.cn/molecule-78435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyclohexyloxy)pyridine-4-carboxylic acid
IUPAC Traditional name
2-(cyclohexyloxy)pyridine-4-carboxylic acid
Synonyms
2-(cyclohexyloxy)pyridine-4-carboxylic acid
2-(Cyclohexyloxy)pyridine-4-carboxylic acid
2-(Cyclohexyloxy)isonicotinic acid
CAS Number
1019353-19-5
MDL Number
MFCD09258836
PubChem SID
162043202
PubChem CID
28375533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28375533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.571125  H Acceptors
H Donor LogD (pH = 5.5) 0.7248819 
LogD (pH = 7.4) -0.7040729  Log P 2.649213 
Molar Refractivity 58.9482 cm3 Polarizability 22.781195 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123 - 125°C expand Show data source
Hydrophobicity(logP)
3.614 expand Show data source
Storage Warning
Irritant/Store under Argon 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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