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

• ChemBase ID: 92156
• Molecular Formular: C8H8BN3O2S
• Molecular Mass: 221.04402
• Monoisotopic Mass: 221.04302791
• SMILES: n1c(c2ccc(cc2)B(O)O)sc(n1)N
• Canonical SMILES: OB(c1ccc(cc1)c1nnc(s1)N)O
• InChI: InChI=1S/C8H8BN3O2S/c10-8-12-11-7(15-8)5-1-3-6(4-2-5)9(13)14/h1-4,13-14H,(H2,10,12)
• InChIKey: AXLUIXIRFSJARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(5-amino-1,3,4-thiadiazol-2-yl)phenylboronic acid
• Synonyms: (4-(5-Amino-1,3,4-thiadiazol-2-yl)phenyl)boronic acid; 2-Amino-5-(4-boronophenyl)-1,3,4-thiadiazole; 4-(5-Amino-1,3,4-thiadiazol-2-yl)benzeneboronic acid 98%

Database IDs

• CAS Number: 957034-52-5
• MDL Number: MFCD09258665
• PubChem SID: 162078854
• PubChem CID: 44119792

CALCULATED PROPERTIES

• Acid pKa: 8.589503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.97404283
• LogD (pH = 7.4): 0.94734037
• Log P: 0.9744
• Molar Refractivity: 65.21 cm^3
• Polarizability: 21.883467 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%