[6-(methoxycarbonyl)-1H-indol-2-yl]boronic acid

• ChemBase ID: 291067
• Molecular Formular: C10H10BNO4
• Molecular Mass: 219.0017
• Monoisotopic Mass: 219.07028821
• SMILES: O=C(c1cc2c(cc1)cc(B(O)O)[nH]2)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(c2)B(O)O
• InChI: InChI=1S/C10H10BNO4/c1-16-10(13)7-3-2-6-5-9(11(14)15)12-8(6)4-7/h2-5,12,14-15H,1H3
• InChIKey: NRUMZMTTWWXRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methoxycarbonyl)-1H-indol-2-yl]boronic acid
• IUPAC Traditional name: 6-(methoxycarbonyl)-1H-indol-2-ylboronic acid
• Synonyms: (6-(Methoxycarbonyl)-1H-indol-2-yl)boronic acid

Database IDs

• CAS Number: 1150114-47-8
• PubChem SID: 180676598
• PubChem CID: 46739372

CALCULATED PROPERTIES

• Acid pKa: 9.030751
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8313729
• LogD (pH = 7.4): 1.8215187
• Log P: 1.8315
• Molar Refractivity: 52.9686 cm^3
• Polarizability: 23.168722 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%