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389621-81-2 molecular structure
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[4-(pyrrolidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 64828
Molecular Formular: C11H14BNO3
Molecular Mass: 219.04476
Monoisotopic Mass: 219.10667371
SMILES and InChIs

SMILES:
C(=O)(N1CCCC1)c1ccc(B(O)O)cc1
Canonical SMILES:
OB(c1ccc(cc1)C(=O)N1CCCC1)O
InChI:
InChI=1S/C11H14BNO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,1-2,7-8H2
InChIKey:
VKPBESPVHGDDJS-UHFFFAOYSA-N

Cite this record

CBID:64828 http://www.chembase.cn/molecule-64828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
4-(pyrrolidine-1-carbonyl)phenylboronic acid
Synonyms
4-(Pyrrolidine-1-carbonyl)phenylboronic acid
4-(Pyrrolidine-1-carbonyl)benzeneboronic acid
4-Borono-N-(1-pyrrolidinyl)benzamide
4-(1-Pyrrolidinylcarbonyl)benzeneboronic acid
4-(1-吡咯烷基羰基)苯硼酸
CAS Number
389621-81-2
MDL Number
MFCD03411950
PubChem SID
162030567
PubChem CID
2773571

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 57.0163 cm3 Polarizability 23.009953 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 8.594493 
H Acceptors H Donor
LogD (pH = 5.5) 1.1091526  LogD (pH = 7.4) 1.0827403 
Log P 1.1095 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-140°C expand Show data source
136-140°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
96% expand Show data source
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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