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1073353-77-1 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid

ChemBase ID: 291404
Molecular Formular: C17H19BO4
Molecular Mass: 298.14136
Monoisotopic Mass: 298.13763949
SMILES and InChIs

SMILES:
O=C(O)c1c2ccccc2c(B2OC(C)(C)C(C)(C)O2)cc1
Canonical SMILES:
OC(=O)c1ccc(c2c1cccc2)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H19BO4/c1-16(2)17(3,4)22-18(21-16)14-10-9-13(15(19)20)11-7-5-6-8-12(11)14/h5-10H,1-4H3,(H,19,20)
InChIKey:
NMXHQGWOOPQLBS-UHFFFAOYSA-N

Cite this record

CBID:291404 http://www.chembase.cn/molecule-291404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
Synonyms
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-naphthoic acid
CAS Number
1073353-77-1
MDL Number
MFCD09972180
PubChem SID
180676935
PubChem CID
46738744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231254 Please log in.
Data Source Data ID
PubChem 46738744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1366746  H Acceptors
H Donor LogD (pH = 5.5) 2.0737083 
LogD (pH = 7.4) 0.83840394  Log P 4.4185 
Molar Refractivity 79.4195 cm3 Polarizability 33.842922 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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