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6323-21-3 molecular structure
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2-(hydroxymethyl)-5-methoxypyridin-4-ol

ChemBase ID: 117444
Molecular Formular: C7H9NO3
Molecular Mass: 155.15126
Monoisotopic Mass: 155.05824315
SMILES and InChIs

SMILES:
c1(c(cnc(c1)CO)OC)O
Canonical SMILES:
COc1cnc(cc1O)CO
InChI:
InChI=1S/C7H9NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-3,9H,4H2,1H3,(H,8,10)
InChIKey:
LEQMEXDHGCSIGW-UHFFFAOYSA-N

Cite this record

CBID:117444 http://www.chembase.cn/molecule-117444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-5-methoxypyridin-4-ol
IUPAC Traditional name
2-(hydroxymethyl)-5-methoxypyridin-4-ol
Synonyms
2-(Hydroxymethyl)-5-methoxy-4-pyridinol
CAS Number
6323-21-3
MDL Number
MFCD14552182
PubChem SID
162089457
PubChem CID
234411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 234411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.364396  H Acceptors
H Donor LogD (pH = 5.5) -0.39351445 
LogD (pH = 7.4) -0.3920385  Log P -0.39154106 
Molar Refractivity 38.6389 cm3 Polarizability 15.061206 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.205 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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