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330793-01-6 molecular structure
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tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

ChemBase ID: 64091
Molecular Formular: C17H26BNO4
Molecular Mass: 319.20364
Monoisotopic Mass: 319.19548872
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(NC(=O)OC(C)(C)C)cc1
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
InChIKey:
HSJNIOYPTSKQBD-UHFFFAOYSA-N

Cite this record

CBID:64091 http://www.chembase.cn/molecule-64091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
IUPAC Traditional name
tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Synonyms
tert-Butyl [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline, N-BOC protected
4-Aminobenzeneboronic acid, pinacol ester, N-BOC protected
4-(Boc-amino)phenylboronic acid pinacol ester
4-(tert-Butoxycarbonylamino)benzeneboronic acid pinacol ester
4-(Boc-amino)benzeneboronic acid pinacol ester
4-(N-BOC-AMINO)PHENYLBORONIC ACID PINACOL ESTER
4-N-Boc-phenylboronic acid pinacol ester
tert-Butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
4-(N-Boc-amino)phenylboronic acid pinacol ester
4-(tert-Butoxycarbonyl)aminophenylboronic acid pinacol ester
4-(Boc-氨基)苯硼酸频哪酯
4-N-Boc-苯基硼酸频哪醇酯
N-[4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯基]氨基甲酸叔丁酯
4-(N-Boc-氨基)苯硼酸频哪醇酯
CAS Number
330793-01-6
MDL Number
MFCD02179439
PubChem SID
162029830
24880027
PubChem CID
2734617

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.599952  H Acceptors
H Donor LogD (pH = 5.5) 4.685 
LogD (pH = 7.4) 4.6849976  Log P 4.685 
Molar Refractivity 86.0053 cm3 Polarizability 35.0934 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
166-170°C expand Show data source
167-170 °C(lit.) expand Show data source
169-170°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
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 - 562351 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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