[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 810841
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: NCc1nc(sc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O2S/c11-5-8-6-16-10(12-8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5,11H2
• InChIKey: UPBIUYDNFSTJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: C-[2-(4-NITRO-PHENYL)-THIAZOL-4-YL]-METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7644259
• LogD (pH = 7.4): 0.8997144
• Log P: 1.8040334
• Molar Refractivity: 70.6397 cm^3
• Polarizability: 23.62591 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%