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874219-52-0 molecular structure
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[4-methoxy-3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid

ChemBase ID: 92654
Molecular Formular: C11H16BNO5S
Molecular Mass: 285.12444
Monoisotopic Mass: 285.08422402
SMILES and InChIs

SMILES:
N1(CCCC1)S(=O)(=O)c1c(ccc(c1)B(O)O)OC
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)N1CCCC1)B(O)O
InChI:
InChI=1S/C11H16BNO5S/c1-18-10-5-4-9(12(14)15)8-11(10)19(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey:
CMUQRJVOEZOCJL-UHFFFAOYSA-N

Cite this record

CBID:92654 http://www.chembase.cn/molecule-92654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-methoxy-3-(pyrrolidine-1-sulfonyl)phenyl]boronic acid
IUPAC Traditional name
4-methoxy-3-(pyrrolidine-1-sulfonyl)phenylboronic acid
Synonyms
4-Methoxy-3-(pyrrolidin-1-ylsulphonyl)benzeneboronic acid 95%
(4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl)boronic acid
CAS Number
874219-52-0
MDL Number
MFCD08235070
PubChem SID
162079352
PubChem CID
44119815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.650726  H Acceptors
H Donor LogD (pH = 5.5) 0.83859485 
LogD (pH = 7.4) 0.81530416  Log P 0.8389 
Molar Refractivity 66.559 cm3 Polarizability 28.033527 Å3
Polar Surface Area 87.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold 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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