[2-(methylamino)pyrimidin-5-yl]boronic acid

• ChemBase ID: 290352
• Molecular Formular: C5H8BN3O2
• Molecular Mass: 152.94692
• Monoisotopic Mass: 153.07095691
• SMILES: CNc1ncc(B(O)O)cn1
• Canonical SMILES: CNc1ncc(cn1)B(O)O
• InChI: InChI=1S/C5H8BN3O2/c1-7-5-8-2-4(3-9-5)6(10)11/h2-3,10-11H,1H3,(H,7,8,9)
• InChIKey: KZFJQCSGYDFCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylamino)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(methylamino)pyrimidin-5-ylboronic acid
• Synonyms: (2-(Methylamino)pyrimidin-5-yl)boronic acid

Database IDs

• CAS Number: 1033745-26-4
• PubChem SID: 180675883
• PubChem CID: 53216304

CALCULATED PROPERTIES

• Acid pKa: 8.41048
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23996525
• LogD (pH = 7.4): -0.2794468
• Log P: -0.2392
• Molar Refractivity: 37.4076 cm^3
• Polarizability: 14.7759695 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%