[2-(piperazin-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807354
• Molecular Formular: C8H13BN4O2
• Molecular Mass: 208.02542
• Monoisotopic Mass: 208.11315608
• SMILES: B(O)(O)c1cnc(nc1)N1CCNCC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCNCC1)O
• InChI: InChI=1S/C8H13BN4O2/c14-9(15)7-5-11-8(12-6-7)13-3-1-10-2-4-13/h5-6,10,14-15H,1-4H2
• InChIKey: AZFCYOAKDHUULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: (2-PIPERAZIN-1-YLPYRIMIDIN-5-YL)BORONIC ACID

Database IDs

• CAS Number: 1176001-52-7

CALCULATED PROPERTIES

• Acid pKa: 8.185797
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1168664
• LogD (pH = 7.4): -1.4075279
• Log P: -0.95335716
• Molar Refractivity: 52.3978 cm^3
• Polarizability: 21.080734 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%