2-(morpholin-4-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 292100
• Molecular Formular: C16H22BN3O3
• Molecular Mass: 315.17518
• Monoisotopic Mass: 315.17542198
• SMILES: N#Cc1c(N2CCOCC2)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: N#Cc1cc(cnc1N1CCOCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BN3O3/c1-15(2)16(3,4)23-17(22-15)13-9-12(10-18)14(19-11-13)20-5-7-21-8-6-20/h9,11H,5-8H2,1-4H3
• InChIKey: KMOMTJKORSQJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-Morpholino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Database IDs

• CAS Number: 1356068-62-6
• MDL Number: MFCD16996767
• PubChem SID: 180677631
• PubChem CID: 53217326

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0238469
• LogD (pH = 7.4): 3.0238993
• Log P: 3.0239
• Molar Refractivity: 83.0944 cm^3
• Polarizability: 33.41599 Å^3
• Polar Surface Area: 67.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%