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153912-60-8 molecular structure
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(1,5-dimethyl-1H-pyrazol-3-yl)methanol

ChemBase ID: 80605
Molecular Formular: C6H10N2O
Molecular Mass: 126.1564
Monoisotopic Mass: 126.07931295
SMILES and InChIs

SMILES:
n1c(cc(n1C)C)CO
Canonical SMILES:
OCc1nn(c(c1)C)C
InChI:
InChI=1S/C6H10N2O/c1-5-3-6(4-9)7-8(5)2/h3,9H,4H2,1-2H3
InChIKey:
XJBMHIHXRARJJS-UHFFFAOYSA-N

Cite this record

CBID:80605 http://www.chembase.cn/molecule-80605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,5-dimethyl-1H-pyrazol-3-yl)methanol
IUPAC Traditional name
(1,5-dimethylpyrazol-3-yl)methanol
Synonyms
(1,5-Dimethyl-1H-pyrazol-3-yl)methanol
1,5-Dimethyl-3-(hydroxymethyl)-1H-pyrazole
(1,5-dimethyl-1H-pyrazol-3-yl)methanol
CAS Number
153912-60-8
MDL Number
MFCD03659702
PubChem SID
162067725
PubChem CID
2776366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.097878  H Acceptors
H Donor LogD (pH = 5.5) -0.085289456 
LogD (pH = 7.4) -0.08521176  Log P -0.08521068 
Molar Refractivity 46.4048 cm3 Polarizability 13.128994 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118°C/2mm expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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