2-(6-fluoro-1H-indol-3-yl)acetic acid

• ChemBase ID: 100835
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: [nH]1c2cc(ccc2c(c1)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C10H8FNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14)
• InChIKey: OOEZASHYQRURRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (6-fluoro-1H-indol-3-yl)acetic acid
• Synonyms: (6-Fluoroindol-3-yl)acetic acid; 2-(6-fluoro-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 443-75-4
• MDL Number: MFCD01074503
• PubChem SID: 162087883
• PubChem CID: 2774507

CALCULATED PROPERTIES

• Acid pKa: 4.1259785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46348414
• LogD (pH = 7.4): -1.2299709
• Log P: 1.852458
• Molar Refractivity: 48.6685 cm^3
• Polarizability: 19.386826 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.715

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%