2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 16891
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: c12c([nH]c(c1CC(=O)O)C)ccc(c2)F
• Canonical SMILES: Cc1c(CC(=O)O)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H10FNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)
• InChIKey: VJZAMNBVIWOUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-fluoro-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (5-Fluoro-2-methyl-1H-indol-3-yl)-acetic acid; (5-fluoro-2-methyl-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 71987-67-2
• MDL Number: MFCD02664389
• PubChem SID: 160980198
• PubChem CID: 2772338

CALCULATED PROPERTIES

• Acid pKa: 4.254641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7849036
• LogD (pH = 7.4): -0.9435254
• Log P: 2.0520194
• Molar Refractivity: 53.8182 cm^3
• Polarizability: 21.144629 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 2.485
• Hydrophobicity(logP): 2.164

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%