3-amino-5-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 74649
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: Nc1cc(cc(c1)C(=O)O)B(O)O
• Canonical SMILES: Nc1cc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H8BNO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,9H2,(H,10,11)
• InChIKey: VVQAAMZMJNXCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 3-amino-5-(dihydroxyboranyl)benzoic acid
• Synonyms: 3-Amino-5-carboxybenzeneboronic acid 98%; 3-AMINO-5-CARBOXYLPHENYLBORONIC ACID; 3-Amino-5-boronobenzoic acid; 3-Amino-5-carboxyphenylboronic acid; 3-Amino-5-carboxybenzeneboronic acid; 3-氨基-5-羧基苯硼酸

Database IDs

• CAS Number: 116378-40-6
• MDL Number: MFCD02179466
• PubChem SID: 162039568
• PubChem CID: 2737795

CALCULATED PROPERTIES

• Acid pKa: 4.660937
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5283349
• LogD (pH = 7.4): -2.3406758
• Log P: 0.3725
• Molar Refractivity: 42.5601 cm^3
• Polarizability: 17.070448 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C; 210-212°C

Safety Information

• Storage Warning: Harmful
• 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%