{2-[(prop-2-en-1-yl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807372
• Molecular Formular: C7H10BN3O2
• Molecular Mass: 178.9842
• Monoisotopic Mass: 179.08660698
• SMILES: B(O)(O)c1cnc(nc1)NCC=C
• Canonical SMILES: OB(c1cnc(nc1)NCC=C)O
• InChI: InChI=1S/C7H10BN3O2/c1-2-3-9-7-10-4-6(5-11-7)8(12)13/h2,4-5,12-13H,1,3H2,(H,9,10,11)
• InChIKey: MSHGNZWTYPQUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(prop-2-en-1-yl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)pyrimidin-5-ylboronic acid
• Synonyms: [2-(ALLYLAMINO)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.405382
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5006667
• LogD (pH = 7.4): 0.46070015
• Log P: 0.5014
• Molar Refractivity: 46.5703 cm^3
• Polarizability: 18.18888 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%