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380430-66-0 molecular structure
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2-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 74814
Molecular Formular: C21H22BNO4
Molecular Mass: 363.21468
Monoisotopic Mass: 363.16418859
SMILES and InChIs

SMILES:
B1(c2c(cccc2)CN2C(=O)c3c(cccc3)C2=O)OC(C(O1)(C)C)(C)C
Canonical SMILES:
O=C1N(Cc2ccccc2B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
InChI:
InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)17-12-8-5-9-14(17)13-23-18(24)15-10-6-7-11-16(15)19(23)25/h5-12H,13H2,1-4H3
InChIKey:
HXXPHCDZEYKJQR-UHFFFAOYSA-N

Cite this record

CBID:74814 http://www.chembase.cn/molecule-74814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}isoindole-1,3-dione
Synonyms
2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]benzeneboronic acid, pinacol ester
2-[(Phthalimid-1-yl)methyl]benzeneboronic acid, pinacol ester
(2-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER
N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]phthalamide
2-(N-Phthalimidomethyl)benzeneboronic acid pinacol ester
2-(N-邻苯二甲酰亚胺甲基)苯硼酸频哪酯
CAS Number
380430-66-0
MDL Number
MFCD02179492
PubChem SID
162039732
PubChem CID
2773562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2565  LogD (pH = 7.4) 4.2565 
Log P 4.2565  Molar Refractivity 98.4792 cm3
Polarizability 39.22914 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115°C expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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