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250726-93-3 molecular structure
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4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane

ChemBase ID: 92933
Molecular Formular: C12H17BO4S
Molecular Mass: 268.13698
Monoisotopic Mass: 268.09406042
SMILES and InChIs

SMILES:
O1c2csc(c2OCC1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1scc2c1OCCO2
InChI:
InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3
InChIKey:
HRLHWIMNIQOHRF-UHFFFAOYSA-N

Cite this record

CBID:92933 http://www.chembase.cn/molecule-92933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane
Synonyms
5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-boronic acid, pinacol ester 97%
CAS Number
250726-93-3
MDL Number
MFCD08060541
PubChem SID
162079631
PubChem CID
15417854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15417854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8111  LogD (pH = 7.4) 2.8111 
Log P 2.8111  Molar Refractivity 62.9362 cm3
Polarizability 27.005705 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92.5-94.5°C expand Show data source
Storage Warning
Toxic/Store under inert gas expand Show data source
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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