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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 276694-16-7
• MDL Number: MFCD07783860
• PubChem SID: 180683759
• PubChem CID: 73995415

CALCULATED PROPERTIES

• Acid pKa: 13.195068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6319
• LogD (pH = 7.4): 2.6318994
• Log P: 2.6319
• Molar Refractivity: 69.3111 cm^3
• Polarizability: 28.187351 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%