N-[(4-methylphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

• ChemBase ID: 296461
• Molecular Formular: C19H25BN2O2
• Molecular Mass: 324.225
• Monoisotopic Mass: 324.20090845
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H25BN2O2/c1-14-6-8-15(9-7-14)12-21-17-11-10-16(13-22-17)20-23-18(2,3)19(4,5)24-20/h6-11,13H,12H2,1-5H3,(H,21,22)
• InChIKey: AFMJUGQUPACTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: N-(4-Methylbenzyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine; 2-(4-Methylbenzylamino)pyridine-5-boronic acid pinacol ester; 6-(4-METHYLBENZYLAMINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER; 2-(4-甲基苄氨基)吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1073354-32-1
• MDL Number: MFCD06798272
• PubChem SID: 180681992
• PubChem CID: 44755166

CALCULATED PROPERTIES

• Acid pKa: 18.533123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8566666
• LogD (pH = 7.4): 5.100557
• Log P: 5.1048
• Molar Refractivity: 93.7173 cm^3
• Polarizability: 37.45319 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148-153°C

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-P501A

Product Information

• Purity: 95%; 98%