[3-amino-5-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 813648
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B(O)(O)c1cc(cc(c1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cc(cc(c1)N)B(O)O
• InChI: InChI=1S/C8H10BNO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,10H2,1H3
• InChIKey: KIMYGVGIHRLQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-amino-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-amino-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: 3-AMINO-5-METHOXYCARBONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 380430-56-8

CALCULATED PROPERTIES

• Acid pKa: 8.6043215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0038059
• LogD (pH = 7.4): 0.9780212
• Log P: 1.0042
• Molar Refractivity: 47.3292 cm^3
• Polarizability: 19.137302 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%