4-(3-fluoro-4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 31214
• Molecular Formular: C11H11FN2OS
• Molecular Mass: 238.2812432
• Monoisotopic Mass: 238.0576122
• SMILES: c1(nc(sc1C)N)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1nc(sc1C)N
• InChI: InChI=1S/C11H11FN2OS/c1-6-10(14-11(13)16-6)7-3-4-9(15-2)8(12)5-7/h3-5H,1-2H3,(H2,13,14)
• InChIKey: UCQLOVVUGKHPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-fluoro-4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(3-Fluoro-4-methoxy-phenyl)-5-methyl-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD07397460
• PubChem SID: 160994521
• PubChem CID: 6494194

CALCULATED PROPERTIES

• Acid pKa: 17.664707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0998762
• LogD (pH = 7.4): 3.15064
• Log P: 3.1513298
• Molar Refractivity: 61.9402 cm^3
• Polarizability: 24.12515 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false