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937202-11-4 molecular structure
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(5-methoxypyridin-3-yl)methanol

ChemBase ID: 32454
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
c1(cncc(c1)CO)OC
Canonical SMILES:
OCc1cncc(c1)OC
InChI:
InChI=1S/C7H9NO2/c1-10-7-2-6(5-9)3-8-4-7/h2-4,9H,5H2,1H3
InChIKey:
VKRWRIKWXFAPEL-UHFFFAOYSA-N

Cite this record

CBID:32454 http://www.chembase.cn/molecule-32454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methoxypyridin-3-yl)methanol
IUPAC Traditional name
(5-methoxypyridin-3-yl)methanol
Synonyms
(5-Methoxypyridin-3-yl)methanol
(5-Methoxypyridin-3-yl)methanol
CAS Number
937202-11-4
MDL Number
MFCD11052844
PubChem SID
160995761
PubChem CID
45361739

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.614768  H Acceptors
H Donor LogD (pH = 5.5) -0.19961645 
LogD (pH = 7.4) -0.16984405  Log P -0.16944765 
Molar Refractivity 37.1802 cm3 Polarizability 14.413637 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000457 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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