Home > Compound List > Compound details
MFCD11181708 molecular structure
click picture or here to close

4-[(1-methyl-1H-pyrazol-4-yl)methoxy]phenol

ChemBase ID: 270565
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
n1n(cc(c1)COc1ccc(cc1)O)C
Canonical SMILES:
Oc1ccc(cc1)OCc1cnn(c1)C
InChI:
InChI=1S/C11H12N2O2/c1-13-7-9(6-12-13)8-15-11-4-2-10(14)3-5-11/h2-7,14H,8H2,1H3
InChIKey:
SSMIWDNWERIOBC-UHFFFAOYSA-N

Cite this record

CBID:270565 http://www.chembase.cn/molecule-270565.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1-methyl-1H-pyrazol-4-yl)methoxy]phenol
IUPAC Traditional name
4-[(1-methylpyrazol-4-yl)methoxy]phenol
Synonyms
4-[(1-methyl-1H-pyrazol-4-yl)methoxy]phenol
MDL Number
MFCD11181708
PubChem SID
164326475
PubChem CID
43143345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69516 external link Add to cart Please log in.
Data Source Data ID
PubChem 43143345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.914317  H Acceptors
H Donor LogD (pH = 5.5) 1.6642604 
LogD (pH = 7.4) 1.663022  Log P 1.6643424 
Molar Refractivity 68.0181 cm3 Polarizability 21.610851 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
186 - 188°C expand Show data source
Hydrophobicity(logP)
1.457 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle