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276694-16-7 molecular structure
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N'-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbohydrazide

ChemBase ID: 298228
Molecular Formular: C13H19BN2O3
Molecular Mass: 262.11256
Monoisotopic Mass: 262.14887288
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NNC=O
Canonical SMILES:
O=CNNc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)10-5-7-11(8-6-10)16-15-9-17/h5-9,16H,1-4H3,(H,15,17)
InChIKey:
LMWMXCAZHSPITH-UHFFFAOYSA-N

Cite this record

CBID:298228 http://www.chembase.cn/molecule-298228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbohydrazide
IUPAC Traditional name
N'-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbohydrazide
Synonyms
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
4-(Hydrazinocarbonyl)benzeneboronic acid pinacol ester
4-(肼基羰基)苯硼酸频哪酯
CAS Number
276694-16-7
MDL Number
MFCD07783860
PubChem SID
180683759
PubChem CID
73995415

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.195068  H Acceptors
H Donor LogD (pH = 5.5) 2.6319 
LogD (pH = 7.4) 2.6318994  Log P 2.6319 
Molar Refractivity 69.3111 cm3 Polarizability 28.187351 Å3
Polar Surface Area 59.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
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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