(2,4-dimethoxypyrimidin-5-yl)boronic acid

• ChemBase ID: 8428
• Molecular Formular: C6H9BN2O4
• Molecular Mass: 183.95766
• Monoisotopic Mass: 184.06553718
• SMILES: c1(ncc(c(n1)OC)B(O)O)OC
• Canonical SMILES: COc1nc(OC)ncc1B(O)O
• InChI: InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
• InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethoxypyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2,4-dimethoxypyrimidin-5-ylboronic acid
• Synonyms: (2,4-Dimethoxypyrimidin-5-yl)boronic acid; (2,6-Dimethoxypyrimidin-5-yl)boronic acid; 2,4-dimethoxy-5-Pyrimidineboronic acid; 2,4-Dimethoxypyrimidine-5-boronic acid; 2,4-Dimethoxy-5-pyrimidinylboronic acid; 2,4-Dimethoxypyrimidine-5-boronic acid; 5-Borono-2,3-dimethoxypyrimidine; 2,4-二甲氧基-5-嘧啶硼酸; 2,4-二甲氧基嘧啶-5-硼酸

Database IDs

• CAS Number: 89641-18-9
• MDL Number: MFCD01318985
• PubChem SID: 160971735; 24884801
• PubChem CID: 2736209

CALCULATED PROPERTIES

• Acid pKa: 7.8954678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3783361
• LogD (pH = 7.4): 0.26014578
• Log P: 0.3801
• Molar Refractivity: 40.4537 cm^3
• Polarizability: 16.911373 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117 °C; 113-117°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 97%; 98%
• Impurities: 5-bromo-2,4-dimethoxypyrimidine
• Linear Formula: (CH3O)2(C4HN2)B(OH)2

DETAILS

Sigma Aldrich - 666491

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle