3-amino-4-(dihydroxyboranyl)benzoic acid hydrochloride

• ChemBase ID: 78475
• Molecular Formular: C7H9BClNO4
• Molecular Mass: 217.41466
• Monoisotopic Mass: 217.03131585
• SMILES: B(c1ccc(cc1N)C(=O)O)(O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)B(O)O.Cl
• InChI: InChI=1S/C7H8BNO4.ClH/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;/h1-3,12-13H,9H2,(H,10,11);1H
• InChIKey: ZRENJNMVSRNRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dihydroxyboranyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-amino-4-(dihydroxyboranyl)benzoic acid hydrochloride
• Synonyms: 2-AMINO-4-CARBOXYBENZENEBORONIC ACID HYDROCHLORIDE; 3-Amino-4-boronobenzoic acid hydrochloride; 2-Amino-4-carboxyphenylboronic acid hydrochloride; 2-Amino-4-carboxybenzeneboronic acid hydrochloride; 2-Amino-4-carboxybenzeneboronic acid hydrochloride 96%; 2-氨基-4-羧酸苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-60-4
• MDL Number: MFCD06656012
• PubChem SID: 162043242
• PubChem CID: 44118769

CALCULATED PROPERTIES

• Acid pKa: 4.278648
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8782793
• LogD (pH = 7.4): -2.6602578
• Log P: 0.3725
• Molar Refractivity: 42.5601 cm^3
• Polarizability: 17.07213 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°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: 96%; 98%