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890839-22-2 molecular structure
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2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

ChemBase ID: 291403
Molecular Formular: C14H19BO4
Molecular Mass: 262.10926
Monoisotopic Mass: 262.13763949
SMILES and InChIs

SMILES:
O=C(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
Canonical SMILES:
OC(=O)c1ccc(cc1C)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H19BO4/c1-9-8-10(6-7-11(9)12(16)17)15-18-13(2,3)14(4,5)19-15/h6-8H,1-5H3,(H,16,17)
InChIKey:
OOIMFYJDAOJRFA-UHFFFAOYSA-N

Cite this record

CBID:291403 http://www.chembase.cn/molecule-291403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC Traditional name
2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Synonyms
2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CAS Number
890839-22-2
MDL Number
MFCD09037836
PubChem SID
180676934
PubChem CID
53216773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231252 Please log in.
Data Source Data ID
PubChem 53216773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4589875  H Acceptors
H Donor LogD (pH = 5.5) 1.8483909 
LogD (pH = 7.4) 0.39264748  Log P 3.8835 
Molar Refractivity 68.0105 cm3 Polarizability 28.092472 Å3
Polar Surface Area 55.76 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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