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

• ChemBase ID: 807379
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: B(O)(O)c1cnc(nc1)NC1CCCCC1
• Canonical SMILES: OB(c1cnc(nc1)NC1CCCCC1)O
• InChI: InChI=1S/C10H16BN3O2/c15-11(16)8-6-12-10(13-7-8)14-9-4-2-1-3-5-9/h6-7,9,15-16H,1-5H2,(H,12,13,14)
• InChIKey: GSOIZIAIHVQHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohexylamino)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(cyclohexylamino)pyrimidin-5-ylboronic acid
• Synonyms: (2-CYCLOHEXYLAMINOPYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.405921
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.345164
• LogD (pH = 7.4): 1.3052483
• Log P: 1.3459
• Molar Refractivity: 58.4218 cm^3
• Polarizability: 23.220507 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%