N-methyl-4-(2-nitrophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 246821
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1(nc(sc1)NC)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: CNc1scc(n1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O2S/c1-11-10-12-8(6-16-10)7-4-2-3-5-9(7)13(14)15/h2-6H,1H3,(H,11,12)
• InChIKey: AXVLTSPWCPQVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(2-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-(2-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-(2-nitrophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD17258259
• PubChem SID: 164302731
• PubChem CID: 58441802

CALCULATED PROPERTIES

• Acid pKa: 16.635849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.76114
• LogD (pH = 7.4): 2.7621143
• Log P: 2.7621267
• Molar Refractivity: 63.0224 cm^3
• Polarizability: 23.905537 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%