Home > Compound List > Compound details
120003-76-1 molecular structure
click picture or here to close

[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanol

ChemBase ID: 167835
Molecular Formular: C9H13NO3
Molecular Mass: 183.20442
Monoisotopic Mass: 183.08954328
SMILES and InChIs

SMILES:
c1(c(ncc(c1OC)CO)CO)C
Canonical SMILES:
OCc1ncc(c(c1C)OC)CO
InChI:
InChI=1S/C9H13NO3/c1-6-8(5-12)10-3-7(4-11)9(6)13-2/h3,11-12H,4-5H2,1-2H3
InChIKey:
CMWLUTITIFTTKX-UHFFFAOYSA-N

Cite this record

CBID:167835 http://www.chembase.cn/molecule-167835.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanol
IUPAC Traditional name
[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanol
Synonyms
2,5-Bishydroxymethyl-4-methoxy-3-methylpyridine
4-Methoxy-3-methyl-2,5-pyridined-imethanol
2,5-Dihydroxymethyl-4-methoxy-3-methylpyridine
CAS Number
120003-76-1
PubChem SID
162261968
PubChem CID
46781326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D453220 external link Add to cart
PubChem 46781326 external link
Data Source Data ID Price
TRC
D453220 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.945362  H Acceptors
H Donor LogD (pH = 5.5) -1.1062274 
LogD (pH = 7.4) -0.37265286  Log P -0.34190413 
Molar Refractivity 48.5151 cm3 Polarizability 18.653101 Å3
Polar Surface Area 62.58 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
Pale 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 - D453220 external link
Intermediate in the preparation of Omeprazole metabolites

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Renberg, L., et al.: Drug Metab. Disposition, 17, 69 (1989)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle