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

• ChemBase ID: 44875
• Molecular Formular: C14H21BClNO4
• Molecular Mass: 313.58484
• Monoisotopic Mass: 313.12521624
• SMILES: c1cnc(c(c1B1OC(C(O1)(C)C)(C)C)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(Cl)nccc1B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C14H21BClNO4/c1-13(2)14(3,4)21-15(20-13)9-7-8-17-11(16)10(9)12(18-5)19-6/h7-8,12H,1-6H3
• InChIKey: QYVUCDAMZFZENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12922732
• PubChem SID: 162049638
• PubChem CID: 46737857

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.393
• LogD (pH = 7.4): 3.393
• Log P: 3.393
• Molar Refractivity: 76.7705 cm^3
• Polarizability: 31.979948 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H21BClNO4

DETAILS

Sigma Aldrich - ADE000664

Other Notes
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