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1260374-05-7 molecular structure
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[4-(methoxymethoxy)-2-methylphenyl]boronic acid

ChemBase ID: 289232
Molecular Formular: C9H13BO4
Molecular Mass: 196.00812
Monoisotopic Mass: 196.0906893
SMILES and InChIs

SMILES:
Cc1cc(OCOC)ccc1B(O)O
Canonical SMILES:
COCOc1ccc(c(c1)C)B(O)O
InChI:
InChI=1S/C9H13BO4/c1-7-5-8(14-6-13-2)3-4-9(7)10(11)12/h3-5,11-12H,6H2,1-2H3
InChIKey:
CLCGIQQHHJUZFU-UHFFFAOYSA-N

Cite this record

CBID:289232 http://www.chembase.cn/molecule-289232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(methoxymethoxy)-2-methylphenyl]boronic acid
IUPAC Traditional name
4-(methoxymethoxy)-2-methylphenylboronic acid
Synonyms
(4-(Methoxymethoxy)-2-methylphenyl)boronic acid
CAS Number
1260374-05-7
MDL Number
MFCD11111901
PubChem SID
180674763
PubChem CID
46739742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD217597 Please log in.
Data Source Data ID
PubChem 46739742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.927258  H Acceptors
H Donor LogD (pH = 5.5) 2.0568385 
LogD (pH = 7.4) 2.044358  Log P 2.057 
Molar Refractivity 47.9609 cm3 Polarizability 20.361095 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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