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

• ChemBase ID: 24108
• Molecular Formular: C10H9FN2OS
• Molecular Mass: 224.2546632
• Monoisotopic Mass: 224.04196214
• SMILES: c1(c2nc(sc2)N)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1csc(n1)N
• InChI: InChI=1S/C10H9FN2OS/c1-14-9-3-2-6(4-7(9)11)8-5-15-10(12)13-8/h2-5H,1H3,(H2,12,13)
• InChIKey: YNGDDNXKDDLUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 716-75-6
• MDL Number: MFCD02663993
• PubChem SID: 160987415
• PubChem CID: 2759006

CALCULATED PROPERTIES

• Acid pKa: 16.70059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.490122
• LogD (pH = 7.4): 2.5052722
• Log P: 2.505469
• Molar Refractivity: 56.8839 cm^3
• Polarizability: 22.369717 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.368

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%