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913835-89-9 molecular structure
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(4-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

ChemBase ID: 298199
Molecular Formular: C17H20BNO5S
Molecular Mass: 361.2204
Monoisotopic Mass: 361.11552415
SMILES and InChIs

SMILES:
C1(CC1)N(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C1CC1
InChI:
InChI=1S/C17H20BNO5S/c1-24-16-8-2-13(3-9-16)12-19(15-6-7-15)25(22,23)17-10-4-14(5-11-17)18(20)21/h2-5,8-11,15,20-21H,6-7,12H2,1H3
InChIKey:
BMBKRBBFPKRYSF-UHFFFAOYSA-N

Cite this record

CBID:298199 http://www.chembase.cn/molecule-298199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
IUPAC Traditional name
4-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
Synonyms
N-Cyclopropyl-N-(4-methoxybenzyl) 4-boronobenzenesulfonamide
4-[Cyclopropyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid
4-[环丙基(4-甲氧基苄基)磺酰氨基]苯硼酸
CAS Number
913835-89-9
MDL Number
MFCD09027226
PubChem SID
180683730
PubChem CID
44886952

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 44886952 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.459775  H Acceptors
H Donor LogD (pH = 5.5) 2.6856265 
LogD (pH = 7.4) 2.650001  Log P 2.6861 
Molar Refractivity 90.8418 cm3 Polarizability 37.567635 Å3
Polar Surface Area 87.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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