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229009-41-0 molecular structure
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[4-(pyrrolidin-1-yl)phenyl]boronic acid

ChemBase ID: 813279
Molecular Formular: C10H14BNO2
Molecular Mass: 191.03466
Monoisotopic Mass: 191.11175909
SMILES and InChIs

SMILES:
B(O)(O)c1ccc(cc1)N1CCCC1
Canonical SMILES:
OB(c1ccc(cc1)N1CCCC1)O
InChI:
InChI=1S/C10H14BNO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6,13-14H,1-2,7-8H2
InChIKey:
HNEBXPPPIFWGHH-UHFFFAOYSA-N

Cite this record

CBID:813279 http://www.chembase.cn/molecule-813279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(pyrrolidin-1-yl)phenyl]boronic acid
IUPAC Traditional name
4-(pyrrolidin-1-yl)phenylboronic acid
Synonyms
(4-PYRROLIDIN-1-YLPHENYL)BORONIC ACID
CAS Number
229009-41-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34540 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34540 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.085857  H Acceptors
H Donor LogD (pH = 5.5) 2.2262297 
LogD (pH = 7.4) 2.2209415  Log P 2.2298 
Molar Refractivity 52.5731 cm3 Polarizability 21.30797 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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