1-[5-(dihydroxyboranyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 807360
• Molecular Formular: C10H14BN3O4
• Molecular Mass: 251.04686
• Monoisotopic Mass: 251.10773634
• SMILES: C1CCN(CC1C(=O)O)c1ncc(cn1)B(O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncc(cn1)B(O)O
• InChI: InChI=1S/C10H14BN3O4/c15-9(16)7-2-1-3-14(6-7)10-12-4-8(5-13-10)11(17)18/h4-5,7,17-18H,1-3,6H2,(H,15,16)
• InChIKey: TZENWPQPNXSBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(dihydroxyboranyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[5-(dihydroxyboranyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 1-[5-(DIHYDROXYBORYL)PYRIMIDIN-2-YL]PIPERIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2953131
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5979646
• LogD (pH = 7.4): -2.949885
• Log P: 0.39259613
• Molar Refractivity: 59.8703 cm^3
• Polarizability: 23.83298 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%