{3-[(1H-1,2,4-triazol-3-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 89981
• Molecular Formular: C9H9BN4O3
• Molecular Mass: 232.00376
• Monoisotopic Mass: 232.07677057
• SMILES: N(c1n[nH]cn1)C(=O)c1cc(ccc1)B(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)Nc1n[nH]cn1
• InChI: InChI=1S/C9H9BN4O3/c15-8(13-9-11-5-12-14-9)6-2-1-3-7(4-6)10(16)17/h1-5,16-17H,(H2,11,12,13,14,15)
• InChIKey: JXMAEIBAKRAGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1H-1,2,4-triazol-3-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(1H-1,2,4-triazol-3-yl)carbamoyl]phenylboronic acid
• Synonyms: 3-(1H-1,2,4-TRIAZOL-3-YL-CARBAMOYL)PHENYLBORONIC ACID; 3-(1H-1,2,4-Triazol-3-ylaminocarbonyl)phenylboronic acid; 3-(1H-1,2,4-Triazol-3-ylcarbamoyl)benzeneboronic acid; 3-(1H-1,2,4-Triazol-3-ylcarbamoyl)benzeneboronic acid 95%; 3-(1H-1,2,4-三唑-3-基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871333-05-0
• MDL Number: MFCD07363798
• PubChem SID: 162076836
• PubChem CID: 44119637

CALCULATED PROPERTIES

• Acid pKa: 8.412967
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.8925743
• LogD (pH = 7.4): 0.85242486
• Log P: 0.8931
• Molar Refractivity: 58.9445 cm^3
• Polarizability: 22.145374 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-236°C; 230-236°C

Safety Information

• Storage Warning: Irritant
• 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: 95%; 98%