5-chloro-2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 65595
• Molecular Formular: C13H19BClNO4
• Molecular Mass: 299.55826
• Monoisotopic Mass: 299.10956617
• SMILES: c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ncc(c1B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C13H19BClNO4/c1-12(2)13(3,4)20-14(19-12)9-8(15)7-16-11(18-6)10(9)17-5/h7H,1-6H3
• InChIKey: YFOQUBPESVRWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 5-chloro-2,3-dimethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 5-Chloro-2,3-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Chloro-2,3-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• MDL Number: MFCD20487005
• PubChem SID: 162031334
• PubChem CID: 71299096

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2997
• LogD (pH = 7.4): 3.2997
• Log P: 3.2997
• Molar Refractivity: 71.6009 cm^3
• Polarizability: 30.087442 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H19BClNO4

DETAILS

Sigma Aldrich - ADE000231

Other Notes
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