{3-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]phenyl}boronic acid hydrochloride

• ChemBase ID: 88608
• Molecular Formular: C8H9BClN5O3
• Molecular Mass: 269.45276
• Monoisotopic Mass: 269.04869725
• SMILES: B(c1cc(ccc1)C(=O)Nc1nnn[nH]1)(O)O.Cl
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)Nc1nnn[nH]1.Cl
• InChI: InChI=1S/C8H8BN5O3.ClH/c15-7(10-8-11-13-14-12-8)5-2-1-3-6(4-5)9(16)17;/h1-4,16-17H,(H2,10,11,12,13,14,15);1H
• InChIKey: PWSGJXZLSYWEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 3-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]phenylboronic acid hydrochloride
• Synonyms: 3-(1H-Tetrazol-5-ylcarbamoyl)benzeneboronic acid hydrochloride 97%; 3-(1H-TETRAZOL-5-YLCARBAMOYL)BENZENEBORONIC ACID HYDROCHLORIDE; 3-(1H-Tetrazol-5-ylaminocarbonyl)phenylboronic acid hydrochloride; 3-(1H-Tetrazol-5-ylcarbamoyl)benzeneboronic acid hydrochloride; 3-(1H-四唑-5-基氨甲酰基)苯硼酸盐酸盐

Database IDs

• CAS Number: 850567-38-3
• MDL Number: MFCD06659888
• PubChem SID: 162075530
• PubChem CID: 44119544

CALCULATED PROPERTIES

• Acid pKa: 2.8891017
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.7169597
• LogD (pH = 7.4): -0.7832722
• Log P: 0.8575
• Molar Refractivity: 57.8709 cm^3
• Polarizability: 21.338984 Å^3
• Polar Surface Area: 124.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°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: 97%; 98%