N-benzyl-N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

• ChemBase ID: 296543
• Molecular Formular: C19H25BN2O2
• Molecular Mass: 324.225
• Monoisotopic Mass: 324.20090845
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)N(C)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cn1)B1OC(C(O1)(C)C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)16-11-12-17(21-13-16)22(5)14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
• InChIKey: BUXNUAOULVWKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: N-Benzyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine; 6-[Benzyl(methyl)amino]pyridine-3-boronic acid pinacol ester; 6-[BENZYL(METHYL)AMINO]PYRIDINE-3-BORONIC ACID PINACOL ESTER; 6-[苄基(甲基)氨基]吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-30-9; 1073354-27-4
• MDL Number: MFCD06798271
• PubChem SID: 180682074
• PubChem CID: 44755165

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1414294
• LogD (pH = 7.4): 5.3251495
• Log P: 5.3281
• Molar Refractivity: 92.9109 cm^3
• Polarizability: 37.531666 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

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-P501A

Product Information

• Purity: 95%; 98%