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355004-67-0 molecular structure
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(4-methoxypyridin-3-yl)boronic acid

ChemBase ID: 91493
Molecular Formular: C6H8BNO3
Molecular Mass: 152.94362
Monoisotopic Mass: 153.05972352
SMILES and InChIs

SMILES:
n1ccc(c(c1)B(O)O)OC
Canonical SMILES:
COc1ccncc1B(O)O
InChI:
InChI=1S/C6H8BNO3/c1-11-6-2-3-8-4-5(6)7(9)10/h2-4,9-10H,1H3
InChIKey:
YUTPAZKVEOJQCY-UHFFFAOYSA-N

Cite this record

CBID:91493 http://www.chembase.cn/molecule-91493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxypyridin-3-yl)boronic acid
IUPAC Traditional name
4-methoxypyridin-3-ylboronic acid
Synonyms
3-Borono-4-methoxypyridine
4-Methoxypyridine-3-boronic acid
(4-Methoxypyridin-3-yl)boronic acid
4-METHOXY-3-PYRIDINEBORONIC ACID
(4-Methoxypyridin-3-yl)boronic acid hydrochloride
CAS Number
355004-67-0
MDL Number
MFCD04113800
MFCD01114676
PubChem SID
162078192
PubChem CID
2762556

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.064049  H Acceptors
H Donor LogD (pH = 5.5) -0.18114504 
LogD (pH = 7.4) -0.016977588  Log P 0.0752 
Molar Refractivity 34.9098 cm3 Polarizability 15.180606 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.358 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Store at -20oC expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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