{4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]phenyl}boronic acid

• ChemBase ID: 92153
• Molecular Formular: C9H10BN3O2S
• Molecular Mass: 235.0706
• Monoisotopic Mass: 235.05867798
• SMILES: n1c(c2ccc(cc2)B(O)O)sc(n1)NC
• Canonical SMILES: CNc1nnc(s1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H10BN3O2S/c1-11-9-13-12-8(16-9)6-2-4-7(5-3-6)10(14)15/h2-5,14-15H,1H3,(H,11,13)
• InChIKey: CPDFAKHYAAIBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]phenylboronic acid
• Synonyms: (4-(5-(methylamino)-1,3,4-thiadiazol-2-yl)phenyl)boronic acid; 5-(4-Boronophenyl)-2-methylamino-1,3,4-thiadiazole; 4-[5-(Methylamino)-1,3,4-thiadiazol-2-yl]benzeneboronic acid 98%

Database IDs

• CAS Number: 957034-49-0
• MDL Number: MFCD09258666
• PubChem SID: 162078851
• PubChem CID: 44119766

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3311431
• LogD (pH = 7.4): 1.3044112
• Log P: 1.3315
• Molar Refractivity: 70.7034 cm^3
• Polarizability: 23.717358 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.58902

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%