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871332-75-1 molecular structure
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[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 287608
Molecular Formular: C11H13BClNO3
Molecular Mass: 253.48982
Monoisotopic Mass: 253.06770136
SMILES and InChIs

SMILES:
O=C(c1cc(B(O)O)ccc1Cl)N1CCCC1
Canonical SMILES:
OB(c1ccc(c(c1)C(=O)N1CCCC1)Cl)O
InChI:
InChI=1S/C11H13BClNO3/c13-10-4-3-8(12(16)17)7-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
InChIKey:
NSFDJLUUAWITQY-UHFFFAOYSA-N

Cite this record

CBID:287608 http://www.chembase.cn/molecule-287608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
4-chloro-3-(pyrrolidine-1-carbonyl)phenylboronic acid
Synonyms
(4-Chloro-3-(pyrrolidine-1-carbonyl)phenyl)boronic acid
(5-Borono-2-chlorophenyl)carbonylpyrrolidine
4-Chloro-3-(1-pyrrolidinylcarbonyl)benzeneboronic acid
4-Chloro-3-(pyrrolidine-1-carbonyl)phenylboronic acid
4-氯-3-(1-吡咯烷基羰基)苯硼酸
CAS Number
871332-75-1
MDL Number
MFCD07783867
PubChem SID
180673139
PubChem CID
44886938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44886938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.608925  H Acceptors
H Donor LogD (pH = 5.5) 1.627164 
LogD (pH = 7.4) 1.6015898  Log P 1.6275 
Molar Refractivity 61.8211 cm3 Polarizability 24.93933 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-163°C expand Show data source
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
95% expand Show data source
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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