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1218790-31-8 molecular structure
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tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

ChemBase ID: 290760
Molecular Formular: C19H25BClNO4
Molecular Mass: 377.6701
Monoisotopic Mass: 377.15651637
SMILES and InChIs

SMILES:
O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(Cl)ccc2)OC(C)(C)C
Canonical SMILES:
Clc1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-13(12-9-8-10-14(21)15(12)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey:
BEBXOCOXQGXHIB-UHFFFAOYSA-N

Cite this record

CBID:290760 http://www.chembase.cn/molecule-290760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Synonyms
tert-Butyl 7-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CAS Number
1218790-31-8
PubChem SID
180676291
PubChem CID
53217208

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 53217208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5044  LogD (pH = 7.4) 5.5044 
Log P 5.5044  Molar Refractivity 96.3039 cm3
Polarizability 41.049103 Å3 Polar Surface Area 49.69 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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