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1218791-07-1 molecular structure
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5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde

ChemBase ID: 292061
Molecular Formular: C10H13BO4
Molecular Mass: 208.01882
Monoisotopic Mass: 208.0906893
SMILES and InChIs

SMILES:
O=Cc1ccc(B2OCC(C)(C)CO2)o1
Canonical SMILES:
O=Cc1ccc(o1)B1OCC(CO1)(C)C
InChI:
InChI=1S/C10H13BO4/c1-10(2)6-13-11(14-7-10)9-4-3-8(5-12)15-9/h3-5H,6-7H2,1-2H3
InChIKey:
XIUIKLVGTQAWHL-UHFFFAOYSA-N

Cite this record

CBID:292061 http://www.chembase.cn/molecule-292061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde
IUPAC Traditional name
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde
Synonyms
5-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)furan-2-carbaldehyde
CAS Number
1218791-07-1
MDL Number
MFCD12546520
PubChem SID
180677592
PubChem CID
46739599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239702 Please log in.
Data Source Data ID
PubChem 46739599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6444  LogD (pH = 7.4) 2.6444 
Log P 2.6444  Molar Refractivity 49.452 cm3
Polarizability 20.964914 Å3 Polar Surface Area 48.67 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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