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

• ChemBase ID: 101650
• Molecular Formular: C17H28BN3O3
• Molecular Mass: 333.23352
• Monoisotopic Mass: 333.22237217
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(NCCN2CCOCC2)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)NCCN1CCOCC1
• InChI: InChI=1S/C17H28BN3O3/c1-16(2)17(3,4)24-18(23-16)14-5-6-15(20-13-14)19-7-8-21-9-11-22-12-10-21/h5-6,13H,7-12H2,1-4H3,(H,19,20)
• InChIKey: ZYQJAKOVUNNVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: 2-(2-Morpholinoethylamino)pyridine-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 943911-64-6
• MDL Number: MFCD06797993
• PubChem SID: 162087983
• PubChem CID: 17750274

CALCULATED PROPERTIES

• Acid pKa: 19.502674
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5226822
• LogD (pH = 7.4): 2.4554694
• Log P: 2.4975
• Molar Refractivity: 91.1571 cm^3
• Polarizability: 36.78175 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%