4-fluoro-2-methyl-1H-indol-5-ol

• ChemBase ID: 293588
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: Cc1[nH]c2c(c1)c(c(cc2)O)F
• Canonical SMILES: Oc1ccc2c(c1F)cc([nH]2)C
• InChI: InChI=1S/C9H8FNO/c1-5-4-6-7(11-5)2-3-8(12)9(6)10/h2-4,11-12H,1H3
• InChIKey: UMWRMOYYUHIPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methyl-1H-indol-5-ol
• IUPAC Traditional name: 4-fluoro-2-methyl-1H-indol-5-ol
• Synonyms: 4-Fluoro-5-hydroxy-2-methylindole

Database IDs

• CAS Number: 288385-88-6
• PubChem SID: 180679119
• PubChem CID: 10352036

CALCULATED PROPERTIES

• Acid pKa: 7.8817425
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.108921
• LogD (pH = 7.4): 1.9880852
• Log P: 2.1107059
• Molar Refractivity: 44.4915 cm^3
• Polarizability: 17.54617 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%