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MFCD08445544 molecular structure
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5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-indole

ChemBase ID: 91495
Molecular Formular: C14H18BNO2
Molecular Mass: 243.10922
Monoisotopic Mass: 243.14305922
SMILES and InChIs

SMILES:
O1CC(COB1c1cc2c(cc1)n(cc2)C)(C)C
Canonical SMILES:
Cn1ccc2c1ccc(c2)B1OCC(CO1)(C)C
InChI:
InChI=1S/C14H18BNO2/c1-14(2)9-17-15(18-10-14)12-4-5-13-11(8-12)6-7-16(13)3/h4-8H,9-10H2,1-3H3
InChIKey:
TWCRHUZTWUNJMB-UHFFFAOYSA-N

Cite this record

CBID:91495 http://www.chembase.cn/molecule-91495.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)-1-methyl-1H-indole
IUPAC Traditional name
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylindole
Synonyms
1-Methyl-1H-indole-5-boronic acid 2,2-dimethyl propane diol-1,3-cyclic ester
MDL Number
MFCD08445544
PubChem SID
162078194
PubChem CID
23005376

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23005376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4257  LogD (pH = 7.4) 4.4257 
Log P 4.4257  Molar Refractivity 67.207 cm3
Polarizability 29.16654 Å3 Polar Surface Area 23.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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