3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; sulfonylideneamine

• ChemBase ID: 298645
• Molecular Formular: C17H21BN2O4S
• Molecular Mass: 360.23564
• Monoisotopic Mass: 360.13150856
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cnc1)c1ccccc1.N=S(=O)=O
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)c1ccccc1.N=S(=O)=O
• InChI: InChI=1S/C17H20BNO2.HNO2S/c1-16(2)17(3,4)21-18(20-16)15-10-14(11-19-12-15)13-8-6-5-7-9-13;1-4(2)3/h5-12H,1-4H3;1H
• InChIKey: OKYPBXYRNAEHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; sulfonylideneamine
• IUPAC Traditional name: 3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; sulfonylideneamine
• Synonyms: 3-Benzenesulfonamidopyridine-5-boronic acid pinacol ester; 3-Phenylsulfonamidopyridine-5-boronic acid pinacol ester; 3-苯基磺酰胺基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1083326-28-6
• MDL Number: MFCD13190589
• PubChem SID: 180684176
• PubChem CID: 73995760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.269242
• LogD (pH = 7.4): 4.272854
• Log P: 4.2729
• Molar Refractivity: 78.6924 cm^3
• Polarizability: 34.12212 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%