[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid

• ChemBase ID: 87834
• Molecular Formular: C9H9BN2O3
• Molecular Mass: 203.99036
• Monoisotopic Mass: 204.07062256
• SMILES: B(c1cc(ccc1)c1nnc(o1)C)(O)O
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H9BN2O3/c1-6-11-12-9(15-6)7-3-2-4-8(5-7)10(13)14/h2-5,13-14H,1H3
• InChIKey: GXJXMCCAPBQQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)phenylboronic acid
• Synonyms: 2-(3-Boronophenyl)-5-methyl-1,3,4-oxadiazole; 3-(5-Methyl-1,3,4-oxadiazol-2-yl)benzeneboronic acid 97%; 3-(5-Methyl-1,3,4-oxadiazol-2-yl)benzeneboronic acid; (3-(5-Methyl-1,3,4-oxadiazol-2-yl)phenyl)boronic acid; 3-(5-甲基-1,3,4-氧杂二唑-2-基)苯硼酸

Database IDs

• CAS Number: 913836-04-1
• MDL Number: MFCD08689540
• PubChem SID: 162074874
• PubChem CID: 44119380

CALCULATED PROPERTIES

• Acid pKa: 8.607487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68176275
• LogD (pH = 7.4): 0.6561065
• Log P: 0.6821
• Molar Refractivity: 61.0714 cm^3
• Polarizability: 20.699009 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 160-162°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%