1-(6-bromo-2,3-dihydro-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 282306
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: c12c(NCC1C(O)C)cc(cc2)Br
• Canonical SMILES: CC(C1CNc2c1ccc(c2)Br)O
• InChI: InChI=1S/C10H12BrNO/c1-6(13)9-5-12-10-4-7(11)2-3-8(9)10/h2-4,6,9,12-13H,5H2,1H3
• InChIKey: BERTXOJABVEMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-2,3-dihydro-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(6-bromo-2,3-dihydro-1H-indol-3-yl)ethanol
• Synonyms: 1-(6-bromo-2,3-dihydro-1H-indol-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17977186
• PubChem SID: 180667837
• PubChem CID: 50987539

CALCULATED PROPERTIES

• Acid pKa: 15.135052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6323243
• LogD (pH = 7.4): 1.6409795
• Log P: 1.641091
• Molar Refractivity: 57.9045 cm^3
• Polarizability: 21.44 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%