(2-cyclopropylpyrimidin-5-yl)boronic acid

• ChemBase ID: 180362
• Molecular Formular: C7H9BN2O2
• Molecular Mass: 163.96956
• Monoisotopic Mass: 164.07570794
• SMILES: c1(ncc(cn1)B(O)O)C1CC1
• Canonical SMILES: OB(c1cnc(nc1)C1CC1)O
• InChI: InChI=1S/C7H9BN2O2/c11-8(12)6-3-9-7(10-4-6)5-1-2-5/h3-5,11-12H,1-2H2
• InChIKey: HIBBMEFTPMTWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyclopropylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-cyclopropylpyrimidin-5-ylboronic acid
• Synonyms: 2-(Cyclopropyl)Pyrimidine-5-Boronic Acid

Database IDs

• CAS Number: 893567-15-2
• PubChem SID: 164236272
• PubChem CID: 45787276

CALCULATED PROPERTIES

• Acid pKa: 8.156271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1154329
• LogD (pH = 7.4): 1.0465934
• Log P: 1.1164
• Molar Refractivity: 39.2914 cm^3
• Polarizability: 16.488716 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true