4-chloro-2-(1H-pyrazol-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 804819
• Molecular Formular: C13H16BClN4O2
• Molecular Mass: 306.55574
• Monoisotopic Mass: 306.10548385
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)n1nccc1)Cl
• Canonical SMILES: Clc1cc(nc(n1)n1cccn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BClN4O2/c1-12(2)13(3,4)21-14(20-12)9-8-10(15)18-11(17-9)19-7-5-6-16-19/h5-8H,1-4H3
• InChIKey: CFQWWAJLEMWDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1H-pyrazol-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(pyrazol-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(1H-PYRAZOL-1-YL)-6-CHLOROPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9903748
• LogD (pH = 7.4): 3.9903996
• Log P: 3.9904
• Molar Refractivity: 76.8647 cm^3
• Polarizability: 30.620337 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%