Home > Compound List > Compound details
915707-65-2 molecular structure
click picture or here to close

(4-bromo-1-methyl-1H-pyrazol-3-yl)methanol

ChemBase ID: 75893
Molecular Formular: C5H7BrN2O
Molecular Mass: 191.02588
Monoisotopic Mass: 189.97417485
SMILES and InChIs

SMILES:
n1c(c(cn1C)Br)CO
Canonical SMILES:
OCc1nn(cc1Br)C
InChI:
InChI=1S/C5H7BrN2O/c1-8-2-4(6)5(3-9)7-8/h2,9H,3H2,1H3
InChIKey:
JFGLJTFTVBZOCB-UHFFFAOYSA-N

Cite this record

CBID:75893 http://www.chembase.cn/molecule-75893.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-1-methyl-1H-pyrazol-3-yl)methanol
IUPAC Traditional name
(4-bromo-1-methylpyrazol-3-yl)methanol
Synonyms
(4-bromo-1-methyl-1H-pyrazol-3-yl)methanol
(4-Bromo-1-methyl-1H-pyrazol-3-yl)methanol
4-Bromo-3-(hydroxymethyl)-1-methyl-1H-pyrazole
CAS Number
915707-65-2
MDL Number
MFCD06202888
PubChem SID
162040811
PubChem CID
24229713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.850922  H Acceptors
H Donor LogD (pH = 5.5) 0.48397586 
LogD (pH = 7.4) 0.48398042  Log P 0.48398063 
Molar Refractivity 48.8779 cm3 Polarizability 14.384925 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)
Melting Point
94-95°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
Purity
97% 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