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

• ChemBase ID: 294042
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: Nc1c(F)c2c([nH]c(C)c2)cc1
• Canonical SMILES: Nc1ccc2c(c1F)cc([nH]2)C
• InChI: InChI=1S/C9H9FN2/c1-5-4-6-8(12-5)3-2-7(11)9(6)10/h2-4,12H,11H2,1H3
• InChIKey: OLSQELJCNPMVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 398487-76-8
• MDL Number: MFCD09836135
• PubChem SID: 180679573
• PubChem CID: 44558426

CALCULATED PROPERTIES

• Acid pKa: 17.338121
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5852674
• LogD (pH = 7.4): 1.5853442
• Log P: 1.5853451
• Molar Refractivity: 47.211 cm^3
• Polarizability: 18.08111 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%