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

• ChemBase ID: 32543
• Molecular Formular: C13H17BN2O3
• Molecular Mass: 260.09668
• Monoisotopic Mass: 260.13322281
• SMILES: c1(cncc(c1B1OC(C(O1)(C)C)(C)C)C#N)OC
• Canonical SMILES: COc1cncc(c1B1OC(C(O1)(C)C)(C)C)C#N
• InChI: InChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)11-9(6-15)7-16-8-10(11)17-5/h7-8H,1-5H3
• InChIKey: JWCPQLRMUARVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1247726-68-6
• MDL Number: MFCD11857687
• PubChem SID: 160995850
• PubChem CID: 46736781

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1508
• LogD (pH = 7.4): 2.1508
• Log P: 2.1508
• Molar Refractivity: 65.741 cm^3
• Polarizability: 27.467484 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H17BN2O3

DETAILS

Sigma Aldrich - ADE000550

Other Notes
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