4-(4-methanesulfonylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 22528
• Molecular Formular: C10H10N2O2S2
• Molecular Mass: 254.3286
• Monoisotopic Mass: 254.01836957
• SMILES: n1c(scc1c1ccc(S(=O)(=O)C)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H10N2O2S2/c1-16(13,14)8-4-2-7(3-5-8)9-6-15-10(11)12-9/h2-6H,1H3,(H2,11,12)
• InChIKey: VQEMDSRIOVZAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-[4-(Methylsulfonyl)phenyl]-1,3-thiazol-2-ylamine; 2-Amino-4-[4-(methylsulphonyl)phenyl]-1,3-thiazole; 4-[4-(methylsulfonyl)phenyl]-1,3-thiazol-2-amine

Database IDs

• CAS Number: 383131-95-1
• MDL Number: MFCD02663888
• PubChem SID: 160985835
• PubChem CID: 2759531

CALCULATED PROPERTIES

• Acid pKa: 16.692219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3455572
• LogD (pH = 7.4): 1.3605521
• Log P: 1.3607469
• Molar Refractivity: 64.2079 cm^3
• Polarizability: 26.167799 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256 °C; 260 - 262°C
• Hydrophobicity(logP): 0.796

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%