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857146-29-3 molecular structure
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(5,6-dimethylpyridin-3-yl)methanol

ChemBase ID: 170797
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
c1(c(ncc(c1)CO)C)C
Canonical SMILES:
OCc1cnc(c(c1)C)C
InChI:
InChI=1S/C8H11NO/c1-6-3-8(5-10)4-9-7(6)2/h3-4,10H,5H2,1-2H3
InChIKey:
SMSDCRBZGFDBNU-UHFFFAOYSA-N

Cite this record

CBID:170797 http://www.chembase.cn/molecule-170797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5,6-dimethylpyridin-3-yl)methanol
IUPAC Traditional name
(5,6-dimethylpyridin-3-yl)methanol
Synonyms
5,6-Dimethyl-3-pyridinemethanol
5-Hydroxymethyl-2,3-dimethylpyridine
CAS Number
857146-29-3
PubChem SID
164226707
PubChem CID
46781823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946690 external link Add to cart
PubChem 46781823 external link
Data Source Data ID Price
TRC
H946690 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.796463  H Acceptors
H Donor LogD (pH = 5.5) 0.14721604 
LogD (pH = 7.4) 0.62100804  Log P 0.63301516 
Molar Refractivity 40.3497 cm3 Polarizability 15.411661 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Brownish Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946690 external link
Intermediate in the preparation of Omeprazole metabolites

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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