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221006-70-8 molecular structure
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(2,6-dimethoxypyridin-3-yl)boronic acid

ChemBase ID: 64209
Molecular Formular: C7H10BNO4
Molecular Mass: 182.9696
Monoisotopic Mass: 183.07028821
SMILES and InChIs

SMILES:
n1c(c(ccc1OC)B(O)O)OC
Canonical SMILES:
COc1nc(OC)ccc1B(O)O
InChI:
InChI=1S/C7H10BNO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4,10-11H,1-2H3
InChIKey:
ADGHSWFUZUADDH-UHFFFAOYSA-N

Cite this record

CBID:64209 http://www.chembase.cn/molecule-64209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-dimethoxypyridin-3-yl)boronic acid
IUPAC Traditional name
2,6-dimethoxypyridin-3-ylboronic acid
Synonyms
2,6-Dimethoxypyridine-3-boronic acid
3-Borono-2,6-dimethoxypyridine
(2,6-Dimethoxypyridin-3-yl)boronic acid
2,6-Dimethoxypyridine-3-boronic acid
2,6-Dimethoxy-3-pyridineboronic acid
2,6-Dimethoxypyridine-3-boronic acid
2,6-二甲氧基吡啶-3-硼酸
2,6-二甲氧基-3-吡啶硼酸
CAS Number
221006-70-8
EC Number
000-000-0
MDL Number
MFCD03788239
Beilstein Number
9391039
PubChem SID
162029948
PubChem CID
2762707

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.209721  H Acceptors
H Donor LogD (pH = 5.5) 1.2188507 
LogD (pH = 7.4) 1.157426  Log P 1.2197 
Molar Refractivity 42.0 cm3 Polarizability 17.738716 Å3
Polar Surface Area 71.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-117 °C expand Show data source
100-117°C expand Show data source
128-130°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Keep Cold 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
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H10BNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706086 external link
Application
May contain varying amounts of anhydride
Reactant for:
• Preparation of benzopyranone derivatives as positive GABAA receptor modulators1
• Preparation of pyrazine derivatives as orally active corticotropin releasing factor-1 receptor antagonists2
• Microwave-enhanced synthesis of trisubstituted pyridazines3
• Preparation of biaryl derivatives via palladium-catalyzed Suzuki-Miyaura cross-coupling reaction with aryl- or heteroaryl halides4
• Preparation of 3-arylpyridines via palladium-P Phos catalyzed Suzuki cross coupling5
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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