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4754-27-2 molecular structure
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1-(pyridin-3-yl)ethan-1-ol

ChemBase ID: 73528
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
n1cc(ccc1)C(O)C
Canonical SMILES:
CC(c1cccnc1)O
InChI:
InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3
InChIKey:
QMDUEBURHKSKDG-UHFFFAOYSA-N

Cite this record

CBID:73528 http://www.chembase.cn/molecule-73528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)ethan-1-ol
IUPAC Traditional name
1-(3-pyridyl)ethanol
Synonyms
1-(Pyridin-3-yl)ethan-1-ol
1-Hydroxy-1-(pyridin-3-yl)ethane
3-(1-Hydroxyethyl)pyridine
1-(pyridin-3-yl)ethan-1-ol
CAS Number
4754-27-2
MDL Number
MFCD01691686
PubChem SID
162038447
PubChem CID
101192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.535881  H Acceptors
H Donor LogD (pH = 5.5) 0.3471953 
LogD (pH = 7.4) 0.40401113  Log P 0.40479866 
Molar Refractivity 35.1358 cm3 Polarizability 13.722902 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.084 expand Show data source
Storage Warning
Harmful/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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