(4-cyclopentylpyrimidin-5-yl)boronic acid

• ChemBase ID: 291046
• Molecular Formular: C9H13BN2O2
• Molecular Mass: 192.02272
• Monoisotopic Mass: 192.10700807
• SMILES: OB(c1cncnc1C1CCCC1)O
• Canonical SMILES: OB(c1cncnc1C1CCCC1)O
• InChI: InChI=1S/C9H13BN2O2/c13-10(14)8-5-11-6-12-9(8)7-3-1-2-4-7/h5-7,13-14H,1-4H2
• InChIKey: YUKOTZWYXJYXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclopentylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 4-cyclopentylpyrimidin-5-ylboronic acid
• Synonyms: (4-cyclopentylpyrimidin-5-yl)boronic acid

Database IDs

• CAS Number: 1072945-80-2
• PubChem SID: 180676577
• PubChem CID: 46738855

CALCULATED PROPERTIES

• Acid pKa: 8.078043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1552415
• LogD (pH = 7.4): 1.074037
• Log P: 1.1564
• Molar Refractivity: 48.4605 cm^3
• Polarizability: 20.157091 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%