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

• ChemBase ID: 298504
• Molecular Formular: C17H20BClN2O4S
• Molecular Mass: 394.6807
• Monoisotopic Mass: 394.09253621
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)Cl)c1ccccc1.N=S(=O)=O
• Canonical SMILES: Clc1ncc(cc1c1ccccc1)B1OC(C(O1)(C)C)(C)C.N=S(=O)=O
• InChI: InChI=1S/C17H19BClNO2.HNO2S/c1-16(2)17(3,4)22-18(21-16)13-10-14(15(19)20-11-13)12-8-6-5-7-9-12;1-4(2)3/h5-11H,1-4H3;1H
• InChIKey: ZKNYSINCPYFHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083326-55-9
• MDL Number: MFCD12923396
• PubChem SID: 180684035
• PubChem CID: 73995639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.161599
• LogD (pH = 7.4): 5.1616
• Log P: 5.1616
• Molar Refractivity: 84.5585 cm^3
• Polarizability: 36.010983 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%