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

• ChemBase ID: 296427
• Molecular Formular: C17H27BN2O2
• Molecular Mass: 302.21948
• Monoisotopic Mass: 302.21655851
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)NC1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)NC1CCCCC1
• InChI: InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)13-10-11-15(19-12-13)20-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,19,20)
• InChIKey: OUNIDPZAEODMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-cyclohexyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: N-Cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine; 6-(Cyclohexylamino)pyridine-3-boronic acid pinacol ester; 6-(CYCLOHEXYLAMINO)PYRIDINE-3-BORONIC ACID PINACOL ESTER; 6-(环己氨基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-34-3
• MDL Number: MFCD06798277
• PubChem SID: 180681958
• PubChem CID: 44755168

CALCULATED PROPERTIES

• Acid pKa: 19.507921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1921296
• LogD (pH = 7.4): 4.4417243
• Log P: 4.4461
• Molar Refractivity: 85.0777 cm^3
• Polarizability: 34.56426 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°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%