3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; formaldehyde

• ChemBase ID: 298646
• Molecular Formular: C18H23BN2O3
• Molecular Mass: 326.19782
• Monoisotopic Mass: 326.18017301
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N)c1ccccc1.C=O
• Canonical SMILES: Nc1ncc(cc1c1ccccc1)B1OC(C(O1)(C)C)(C)C.C=O
• InChI: InChI=1S/C17H21BN2O2.CH2O/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;1-2/h5-11H,1-4H3,(H2,19,20);1H2
• InChIKey: SJMORRYZVYYSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; formaldehyde
• IUPAC Traditional name: 3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; formaldehyde
• Synonyms: 2-Amino-3-benzyloxypyridine-5-boronic acid pinacol ester; 2-氨基-3-苄氧基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 756520-57-7
• MDL Number: MFCD13191381
• PubChem SID: 180684177
• PubChem CID: 73995761

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.978488
• LogD (pH = 7.4): 4.184885
• Log P: 4.1883
• Molar Refractivity: 83.7063 cm^3
• Polarizability: 35.234634 Å^3
• Polar Surface Area: 57.37 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%