3-(dihydroxyboranyl)-5-acetamidobenzoic acid

• ChemBase ID: 87657
• Molecular Formular: C9H10BNO5
• Molecular Mass: 222.9904
• Monoisotopic Mass: 223.06520283
• SMILES: B(c1cc(cc(c1)C(=O)O)NC(=O)C)(O)O
• Canonical SMILES: CC(=O)Nc1cc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C9H10BNO5/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15)16/h2-4,15-16H,1H3,(H,11,12)(H,13,14)
• InChIKey: JXYOFLNJWCEEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)-5-acetamidobenzoic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-5-acetamidobenzoic acid
• Synonyms: 3-Acetamido-5-boronobenzoic acid; 3-Acetamido-5-carboxybenzeneboronic acid 98%; 3-Acetamido-5-boronobenzoic acid; 3-Acetamido-5-carboxybenzeneboronic acid; 3-乙酰氨基-5-羧基苯硼酸

Database IDs

• CAS Number: 108749-15-1
• MDL Number: MFCD08436066
• PubChem SID: 162074697
• PubChem CID: 44119344

CALCULATED PROPERTIES

• Acid pKa: 3.8097255
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2137108
• LogD (pH = 7.4): -2.8731544
• Log P: 0.4812
• Molar Refractivity: 52.7227 cm^3
• Polarizability: 20.84228 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243°C; 240-243°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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%