5-fluoro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline

• ChemBase ID: 266592
• Molecular Formular: C10H10FN3S
• Molecular Mass: 223.2699032
• Monoisotopic Mass: 223.05794656
• SMILES: c1(n(ccn1)C)Sc1c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)Sc1nccn1C
• InChI: InChI=1S/C10H10FN3S/c1-14-5-4-13-10(14)15-9-3-2-7(11)6-8(9)12/h2-6H,12H2,1H3
• InChIKey: IYJFRYUKZZBWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 5-fluoro-2-[(1-methylimidazol-2-yl)sulfanyl]aniline
• Synonyms: 5-fluoro-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11135871
• PubChem SID: 164322502
• PubChem CID: 28412324

CALCULATED PROPERTIES

• Acid pKa: 19.891174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1618297
• LogD (pH = 7.4): 2.2637236
• Log P: 2.2652273
• Molar Refractivity: 60.9837 cm^3
• Polarizability: 22.362196 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%