2,3-dihydro-1H-indole-5,6-diol hydrobromide

• ChemBase ID: 180426
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: N1CCc2cc(c(cc12)O)O.Br
• Canonical SMILES: Oc1cc2NCCc2cc1O.Br
• InChI: InChI=1S/C8H9NO2.BrH/c10-7-3-5-1-2-9-6(5)4-8(7)11;/h3-4,9-11H,1-2H2;1H
• InChIKey: TXMQOPNBBITFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-5,6-diol hydrobromide
• IUPAC Traditional name: 2,3-dihydro-1H-indole-5,6-diol hydrobromide
• Synonyms: 5,6-Dihydroxyindoline hydrobromide

Database IDs

• CAS Number: 29539-03-5
• PubChem SID: 164236336
• PubChem CID: 22020437

CALCULATED PROPERTIES

• Acid pKa: 9.950907
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.53327435
• LogD (pH = 7.4): 0.8705878
• Log P: 0.8787818
• Molar Refractivity: 43.5232 cm^3
• Polarizability: 15.564269 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true