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1223598-41-1 molecular structure
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2-[2-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 300068
Molecular Formular: C13H18BN3O2
Molecular Mass: 259.11192
Monoisotopic Mass: 259.14920723
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1c(cccc1)CN=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=NCc1ccccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)11-8-6-5-7-10(11)9-16-17-15/h5-8H,9H2,1-4H3
InChIKey:
DWSJHXRRSHEEOE-UHFFFAOYSA-N

Cite this record

CBID:300068 http://www.chembase.cn/molecule-300068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[2-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-[2-(Azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(Azidomethyl)benzeneboronic acid pinacol ester
CAS Number
1223598-41-1
MDL Number
MFCD22124732

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.787  LogD (pH = 7.4) 3.787 
Log P 3.8471  Molar Refractivity 68.8215 cm3
Polarizability 28.092352 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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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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