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

• ChemBase ID: 296465
• Molecular Formular: C18H23BN2O2
• Molecular Mass: 310.19842
• Monoisotopic Mass: 310.18525839
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)NCc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21-13-15)20-12-14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,20,21)
• InChIKey: BWIHFPRFKBKWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-benzyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: N-Benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; 6-(Benzylamino)pyridine-3-boronic acid pinacol ester; 6-(BENZYLAMINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER; 6-(苄氨基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-27-4
• MDL Number: MFCD06798270
• PubChem SID: 180681996
• PubChem CID: 44755164

CALCULATED PROPERTIES

• Acid pKa: 18.533144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.389467
• LogD (pH = 7.4): 4.633357
• Log P: 4.6376
• Molar Refractivity: 88.6761 cm^3
• Polarizability: 35.687374 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°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%