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

• ChemBase ID: 87573
• Molecular Formular: C18H29BN2O2
• Molecular Mass: 316.24606
• Monoisotopic Mass: 316.23220858
• SMILES: O1C(C(C)(C)OB1c1cnc(cc1)N(C1CCCCC1)C)(C)C
• Canonical SMILES: CN(c1ccc(cn1)B1OC(C(O1)(C)C)(C)C)C1CCCCC1
• InChI: InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)14-11-12-16(20-13-14)21(5)15-9-7-6-8-10-15/h11-13,15H,6-10H2,1-5H3
• InChIKey: YTYXLMDYYHVPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-cyclohexyl-N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: 2-[Cyclohexyl(methyl)amino]pyridine-5-boronic acid, pinacol ester; N-Cyclohexyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine; 6-[Cyclohexyl(methyl)amino]pyridine-3-boronic acid pinacol ester; N-Cyclohexyl-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine; 6-[环己基(甲基)氨基]吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-73-0
• MDL Number: MFCD09027071
• PubChem SID: 162074613
• PubChem CID: 17750240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.945166
• LogD (pH = 7.4): 5.1335564
• Log P: 5.1366
• Molar Refractivity: 89.3125 cm^3
• Polarizability: 36.407257 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 107-110°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%; 95+%