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1007462-48-7 molecular structure
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2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol

ChemBase ID: 31170
Molecular Formular: C8H14N2O
Molecular Mass: 154.20956
Monoisotopic Mass: 154.11061308
SMILES and InChIs

SMILES:
n1n(c(c(c1C)CCO)C)C
Canonical SMILES:
OCCc1c(C)nn(c1C)C
InChI:
InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3
InChIKey:
QESMYIFDOLAREQ-UHFFFAOYSA-N

Cite this record

CBID:31170 http://www.chembase.cn/molecule-31170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
IUPAC Traditional name
2-(trimethylpyrazol-4-yl)ethanol
Synonyms
2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-ethanol
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol
CAS Number
1007462-48-7
MDL Number
MFCD08060042
PubChem SID
160994477
PubChem CID
23005918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23005918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.747993  H Acceptors
H Donor LogD (pH = 5.5) 0.25069508 
LogD (pH = 7.4) 0.2533153  Log P 0.2533488 
Molar Refractivity 56.2735 cm3 Polarizability 16.648708 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)
Hydrophobicity(logP)
-0.344 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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