[2-(methylsulfanyl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 64147
• Molecular Formular: C5H7BN2O2S
• Molecular Mass: 169.99728
• Monoisotopic Mass: 170.03212887
• SMILES: c1(B(O)O)cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)B(O)O
• InChI: InChI=1S/C5H7BN2O2S/c1-11-5-7-2-4(3-8-5)6(9)10/h2-3,9-10H,1H3
• InChIKey: SLNVTXVTMQIKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidin-5-ylboronic acid
• Synonyms: 2-(Methylthio)pyrimidine-5-boronic acid

Database IDs

• CAS Number: 348098-29-3
• MDL Number: MFCD07375142
• PubChem SID: 162029886
• PubChem CID: 2763263

CALCULATED PROPERTIES

• Acid pKa: 8.11149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84113824
• LogD (pH = 7.4): 0.7654412
• Log P: 0.8422
• Molar Refractivity: 39.9727 cm^3
• Polarizability: 16.697102 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%