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

• ChemBase ID: 810856
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: NCc1nc(sc1)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: NCc1csc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O2S/c1-7-4-8(2-3-10(7)14(15)16)11-13-9(5-12)6-17-11/h2-4,6H,5,12H2,1H3
• InChIKey: KXKBIKIKOSCAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885280-61-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2509965
• LogD (pH = 7.4): 1.4131464
• Log P: 2.3174548
• Molar Refractivity: 75.6809 cm^3
• Polarizability: 25.38725 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%