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402936-15-6 molecular structure
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{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid

ChemBase ID: 270299
Molecular Formular: C12H9BO3
Molecular Mass: 212.00906
Monoisotopic Mass: 212.06447455
SMILES and InChIs

SMILES:
c12c(oc3c1cccc3)ccc(c2)B(O)O
Canonical SMILES:
OB(c1ccc2c(c1)c1ccccc1o2)O
InChI:
InChI=1S/C12H9BO3/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
InChIKey:
DSSBJZCMMKRJTF-UHFFFAOYSA-N

Cite this record

CBID:270299 http://www.chembase.cn/molecule-270299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid
IUPAC Traditional name
8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid
Synonyms
Dibenzo[b,d]furan-2-ylboronic acid
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboranediol
CAS Number
402936-15-6
MDL Number
MFCD11183307
PubChem SID
164326209
PubChem CID
12032376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12032376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.704307  H Acceptors
H Donor LogD (pH = 5.5) 3.0129302 
LogD (pH = 7.4) 2.9922776  Log P 3.0132 
Molar Refractivity 55.7723 cm3 Polarizability 25.503916 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.539 expand Show data source
Purity
95% expand Show data source
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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