3-amino-4-(dihydroxyboranyl)benzoic acid

• ChemBase ID: 813649
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(O)(O)c1c(cc(cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)B(O)O
• InChI: InChI=1S/C7H8BNO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,9H2,(H,10,11)
• InChIKey: VAUXEJYIYFPASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dihydroxyboranyl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(dihydroxyboranyl)benzoic acid
• Synonyms: (2-AMINO-4-CARBOXYPHENYL)BORONIC ACID

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

Product Information

• Purity: 98%