{[1,2,4]triazolo[1,5-a]pyrazin-5-yl}boronic acid

• ChemBase ID: 246522
• Molecular Formular: C5H5BN4O2
• Molecular Mass: 163.9298
• Monoisotopic Mass: 164.05055582
• SMILES: n12c(B(O)O)cncc1ncn2
• Canonical SMILES: OB(c1cncc2n1ncn2)O
• InChI: InChI=1S/C5H5BN4O2/c11-6(12)4-1-7-2-5-8-3-9-10(4)5/h1-3,11-12H
• InChIKey: HNMLFNWKCJHBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1,2,4]triazolo[1,5-a]pyrazin-5-yl}boronic acid
• IUPAC Traditional name: [1,2,4]triazolo[1,5-a]pyrazin-5-ylboronic acid
• Synonyms: {[1,2,4]triazolo[1,5-a]pyrazin-5-yl}boronic acid

Database IDs

• MDL Number: MFCD23144315
• PubChem SID: 164302432
• PubChem CID: 71758017

CALCULATED PROPERTIES

• Acid pKa: 8.134951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39510056
• LogD (pH = 7.4): -0.46714187
• Log P: -0.3941
• Molar Refractivity: 46.3936 cm^3
• Polarizability: 14.821614 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.193

Product Information

• Purity: 95%