(2-methoxypyrimidin-5-yl)boronic acid

• ChemBase ID: 12417
• Molecular Formular: C5H7BN2O3
• Molecular Mass: 153.93168
• Monoisotopic Mass: 154.05497249
• SMILES: c1(ncc(cn1)B(O)O)OC
• Canonical SMILES: COc1ncc(cn1)B(O)O
• InChI: InChI=1S/C5H7BN2O3/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3
• InChIKey: YPWAJLGHACDYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxypyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-methoxypyrimidin-5-ylboronic acid
• Synonyms: 2-Methoxypyrimidine-5-boronic acid; 5-Borono-3-methyoxypyrimidine; 5-Borono-3-methoxy-1,3-diazine; (2-Methoxypyrimidin-5-yl)boronic acid

Database IDs

• CAS Number: 628692-15-9
• MDL Number: MFCD03094664
• PubChem SID: 160975724
• PubChem CID: 2736778

CALCULATED PROPERTIES

• Acid pKa: 8.201205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06665928
• LogD (pH = 7.4): -0.12921758
• Log P: -0.0658
• Molar Refractivity: 33.677 cm^3
• Polarizability: 14.349575 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%