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957061-03-9 molecular structure
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(3-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

ChemBase ID: 91580
Molecular Formular: C13H20BClN2O3
Molecular Mass: 298.5735
Monoisotopic Mass: 298.12555059
SMILES and InChIs

SMILES:
N1(CCCC1)CCNC(=O)c1cccc(c1)B(O)O.Cl
Canonical SMILES:
O=C(c1cccc(c1)B(O)O)NCCN1CCCC1.Cl
InChI:
InChI=1S/C13H19BN2O3.ClH/c17-13(15-6-9-16-7-1-2-8-16)11-4-3-5-12(10-11)14(18)19;/h3-5,10,18-19H,1-2,6-9H2,(H,15,17);1H
InChIKey:
WUPWGLGHPLQRPJ-UHFFFAOYSA-N

Cite this record

CBID:91580 http://www.chembase.cn/molecule-91580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
IUPAC Traditional name
3-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenylboronic acid hydrochloride
Synonyms
3-[(2-Pyrrolidin-1-ylethyl)carbamoyl]benzeneboronic acid hydrochloride 98%
(3-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)boronic acid hydrochloride
3-[2-(1-Pyrrolidinyl)ethylaminocarbonyl]phenylboronic acid hydrochloride
3-[2-(1-Pyrrolidinyl)ethylcarbamoyl]benzeneboronic acid hydrochloride
3-[2-(1-吡咯烷基)乙基氨甲酰基]苯硼酸盐酸盐
CAS Number
957061-03-9
MDL Number
MFCD09027257
PubChem SID
162078279
PubChem CID
44119733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.777188  H Acceptors
H Donor LogD (pH = 5.5) -1.9036787 
LogD (pH = 7.4) -0.118986994  Log P 0.28361517 
Molar Refractivity 70.1387 cm3 Polarizability 28.214443 Å3
Polar Surface Area 72.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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
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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