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3749-51-7 molecular structure
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6-methylpyridine-2,4-diol

ChemBase ID: 68033
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
c1(cc(cc(n1)C)O)O
Canonical SMILES:
Oc1cc(C)nc(c1)O
InChI:
InChI=1S/C6H7NO2/c1-4-2-5(8)3-6(9)7-4/h2-3H,1H3,(H2,7,8,9)
InChIKey:
WKGSLYHMRQRARV-UHFFFAOYSA-N

Cite this record

CBID:68033 http://www.chembase.cn/molecule-68033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyridine-2,4-diol
IUPAC Traditional name
6-methylpyridine-2,4-diol
Synonyms
6-Methylpyridine-2,4-diol
2,4-Dihydroxy-6-methylpyridine
CAS Number
3749-51-7
70254-45-4
MDL Number
MFCD01860849
MFCD00275629
PubChem SID
162033765
PubChem CID
54691419

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7400556  H Acceptors
H Donor LogD (pH = 5.5) 0.8503372 
LogD (pH = 7.4) 0.16186163  Log P 0.87427044 
Molar Refractivity 32.7679 cm3 Polarizability 12.4304085 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
324 - 327°C expand Show data source
324-327°C expand Show data source
Hydrophobicity(logP)
-0.21 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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