2-(6-bromo-1H-indol-1-yl)acetic acid

• ChemBase ID: 59768
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO2/c11-8-2-1-7-3-4-12(6-10(13)14)9(7)5-8/h1-5H,6H2,(H,13,14)
• InChIKey: NOIOSYLYPIQYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (6-bromoindol-1-yl)acetic acid
• Synonyms: 2-(6-bromo-1H-indol-1-yl)acetic acid; (6-Bromo-1H-indol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09853196
• PubChem SID: 162064531
• PubChem CID: 17571572

CALCULATED PROPERTIES

• Acid pKa: 3.3088903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3680049
• LogD (pH = 7.4): -0.8817829
• Log P: 2.54242
• Molar Refractivity: 55.7486 cm^3
• Polarizability: 22.493645 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false