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

• ChemBase ID: 797311
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: s1c(nc(c1)c1c(cccc1)[N+](=O)[O-])N
• Canonical SMILES: Nc1scc(n1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O2S/c10-9-11-7(5-15-9)6-3-1-2-4-8(6)12(13)14/h1-5H,(H2,10,11)
• InChIKey: JJERKMNYIBNFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90323-06-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.450124
• LogD (pH = 7.4): 2.4602911
• Log P: 2.4604225
• Molar Refractivity: 56.5248 cm^3
• Polarizability: 22.07059 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.585476

PROPERTIES

Product Information

• Purity: 97%