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206658-89-1 molecular structure
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(3-aminophenyl)boronic acid hydrate

ChemBase ID: 32771
Molecular Formular: C6H10BNO3
Molecular Mass: 154.9595
Monoisotopic Mass: 155.07537359
SMILES and InChIs

SMILES:
B(c1cc(N)ccc1)(O)O.O
Canonical SMILES:
Nc1cccc(c1)B(O)O.O
InChI:
InChI=1S/C6H8BNO2.H2O/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H2
InChIKey:
XAEOVQODHLLNKX-UHFFFAOYSA-N

Cite this record

CBID:32771 http://www.chembase.cn/molecule-32771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-aminophenyl)boronic acid hydrate
IUPAC Traditional name
M-aminophenylboronic acid hydrate
Synonyms
B-(3-Aminophenyl)boronic Acid Hydrate
(3-Aminophenyl)boronic Acid Hydrate
3-Boronoaniline monohydrate
3-Aminobenzeneboronic acid monohydrate 99%
3-Aminophenylboronic acid monohydrate
3-Aminobenzeneboronic acid
3-Aminophenylboronic acid monohydrate
间氨基苯硼酸
3-氨基苯硼酸 一水合物
CAS Number
206658-89-1
MDL Number
MFCD00149554
Beilstein Number
2936342
PubChem SID
160996078
24857277
PubChem CID
14389423

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.787966  H Acceptors
H Donor LogD (pH = 5.5) 0.85456467 
LogD (pH = 7.4) 0.8392484  Log P 0.8566 
Molar Refractivity 35.3039 cm3 Polarizability 14.672286 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
93-96 °C(lit.) expand Show data source
93-96°C expand Show data source
94-96°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
IRRITANT, HYGROSCOPIC expand Show data source
Irritant/Hygroscopic/Light Sensitive/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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H4B(OH)2 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 287512 external link
Packaging
1, 5 g in glass bottle
Application
Reagent used for
• Suzuki-Miyaura cross-coupling1 Reagent used for Preparation of
• Gram-positive antivirulence drugs and inhibitors of Streptococcus agalactiae Stk12
• Regioisomer of Zaleplon (a sedative)1
• Amphiphilic random glycopolymer, which self-assemble to form nanoparticles, with potential as a glucose-sensitive matrix3
• Chemomechanical polymer that expands and contracts in blood plasma with high glucose selectivity4
Toronto Research Chemicals - A622530 external link
3-Aminophenylboronic Acid is a amino substituted aryl boronic acid used as a base for developing amphiphilic, random glycopolymers, which self-assemble to form nanoparticles (NPs) with potential as a glucose-sensitive agent. 3-Aminophenylboronic Acid is a

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jin, X. et al.: Biomacromolecules, 10, 1337 (2009)
  • • Samoei, G.K. et al.: Angew. Chem. Int. Ed., 45, 5319 (2009)
  • • Radl, S. et al.: Heterocycles, 80, 1359 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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