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6968-72-5 molecular structure
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3-(hydroxymethyl)pyridin-1-ium-1-olate

ChemBase ID: 147506
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
c1cc(c[n+](c1)[O-])CO
Canonical SMILES:
OCc1ccc[n+](c1)[O-]
InChI:
InChI=1S/C6H7NO2/c8-5-6-2-1-3-7(9)4-6/h1-4,8H,5H2
InChIKey:
LQYJAVWWKTWWKN-UHFFFAOYSA-N

Cite this record

CBID:147506 http://www.chembase.cn/molecule-147506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(hydroxymethyl)pyridin-1-ium-1-olate
IUPAC Traditional name
3-(hydroxymethyl)pyridin-1-ium-1-olate
Synonyms
3-Pyridinemethanol N-oxide
3-Pyridylcarbinol N-oxide
mepiroxol
3-吡啶甲醇 N-氧化物
3-吡啶基甲醇氮氧化物
CAS Number
6968-72-5
EC Number
230-187-6
MDL Number
MFCD00006204
PubChem SID
24851114
162241694
PubChem CID
71668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.294517  H Acceptors
H Donor LogD (pH = 5.5) -1.2719444 
LogD (pH = 7.4) -1.2719336  Log P -1.2719333 
Molar Refractivity 34.0293 cm3 Polarizability 12.371703 Å3
Polar Surface Area 47.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
87-89 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Purity
97% expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 184446 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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