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

• ChemBase ID: 88579
• Molecular Formular: C9H10BClN4O3
• Molecular Mass: 268.4647
• Monoisotopic Mass: 268.05344828
• SMILES: n1(cnnc1)NC(=O)c1ccc(cc1)B(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)Nn1cnnc1)O.Cl
• InChI: InChI=1S/C9H9BN4O3.ClH/c15-9(13-14-5-11-12-6-14)7-1-3-8(4-2-7)10(16)17;/h1-6,16-17H,(H,13,15);1H
• InChIKey: IXWODWOBVITHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4H-1,2,4-triazol-4-yl)carbamoyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 4-[(1,2,4-triazol-4-yl)carbamoyl]phenylboronic acid hydrochloride
• Synonyms: 4-(4H-1,2,4-Triazol-4-ylcarbamoyl)benzeneboronic acid hydrochloride 98%; 4-(4H-1,2,4-TRIAZOL-4-YLCARBAMOYL)BENZENEBORONIC ACID HYDROCHLORIDE; 4-(4H-1,2,4-Triazol-4-ylaminocarbonyl)phenylboronic acid hydrochloride; 4-(4H-1,2,4-Triazol-4-ylcarbamoyl)benzeneboronic acid hydrochloride; (4-((4H-1,2,4-Triazol-4-yl)carbamoyl)phenyl)boronic acid hydrochloride; 4-(4H-1,2,4-三唑-4-基氨甲酰基)苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-29-5
• MDL Number: MFCD06659880
• PubChem SID: 162075505
• PubChem CID: 44119541

CALCULATED PROPERTIES

• Acid pKa: 8.53059
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1549407
• LogD (pH = 7.4): -1.1853553
• Log P: -1.1545
• Molar Refractivity: 58.7216 cm^3
• Polarizability: 22.153128 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-234°C; 230-234°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: 98%