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903550-26-5 molecular structure
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[1-(oxan-2-yl)-1H-pyrazol-5-yl]boronic acid

ChemBase ID: 798791
Molecular Formular: C8H13BN2O3
Molecular Mass: 196.01142
Monoisotopic Mass: 196.10192269
SMILES and InChIs

SMILES:
B(O)(O)c1n(ncc1)C1OCCCC1
Canonical SMILES:
OB(c1ccnn1C1CCCCO1)O
InChI:
InChI=1S/C8H13BN2O3/c12-9(13)7-4-5-10-11(7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2
InChIKey:
YRADCPLKXBTOTI-UHFFFAOYSA-N

Cite this record

CBID:798791 http://www.chembase.cn/molecule-798791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(oxan-2-yl)-1H-pyrazol-5-yl]boronic acid
IUPAC Traditional name
2-(oxan-2-yl)pyrazol-3-ylboronic acid
Synonyms
1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-ylboronic acid
CAS Number
903550-26-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12270 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12270 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 8.604735 
H Acceptors H Donor
LogD (pH = 5.5) 0.5511543  LogD (pH = 7.4) 0.5253472 
Log P 0.5515  Molar Refractivity 56.7937 cm3
Polarizability 19.563137 Å3 Polar Surface Area 67.51 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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