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

• ChemBase ID: 288372
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: Brc1cc2c(cc1)c(CCO)c[nH]2
• Canonical SMILES: OCCc1c[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C10H10BrNO/c11-8-1-2-9-7(3-4-13)6-12-10(9)5-8/h1-2,5-6,12-13H,3-4H2
• InChIKey: ANIPJGAEJCDVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214915-72-7
• MDL Number: MFCD11617180
• PubChem SID: 180673903
• PubChem CID: 18942297

CALCULATED PROPERTIES

• Acid pKa: 15.774139
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.362072
• LogD (pH = 7.4): 2.3620718
• Log P: 2.362072
• Molar Refractivity: 56.3382 cm^3
• Polarizability: 22.453243 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%