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159624-15-4 molecular structure
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tert-butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

ChemBase ID: 74668
Molecular Formular: C17H26BNO4
Molecular Mass: 319.20364
Monoisotopic Mass: 319.19548872
SMILES and InChIs

SMILES:
O(C(=O)Nc1ccccc1B1OC(C)(C)C(O1)(C)C)C(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKey:
LVHGGVGVAUJQBB-UHFFFAOYSA-N

Cite this record

CBID:74668 http://www.chembase.cn/molecule-74668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Synonyms
(2-BOC-aminophenyl)boronic acid, pinacol ester
2-(tert-Butoxycarbonylamino)phenylboronic acid pinacol ester
2-(Boc-amino)benzeneboronic acid pinacol ester
2-N-Boc-phenylboronic acid pinacol ester
tert-Butyl-N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
2-(N-Boc-amino)phenylboronic acid pinacol ester
2-(Boc-氨基)苯硼酸频哪酯
2-N-Boc-苯基硼酸频哪醇酯
叔丁基-N-[2-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯基]氨基甲酸酯
2-(N-Boc-氨基)苯硼酸频哪醇酯
CAS Number
159624-15-4
MDL Number
MFCD03411943
PubChem SID
162039587
24881541
PubChem CID
2773231

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.480573  H Acceptors
H Donor LogD (pH = 5.5) 4.685 
LogD (pH = 7.4) 4.6849966  Log P 4.685 
Molar Refractivity 86.0053 cm3 Polarizability 35.094948 Å3
Polar Surface Area 56.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-90°C expand Show data source
96-100 °C(lit.) expand Show data source
98-100°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C17H26BNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594865 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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