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

• ChemBase ID: 114402
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: [N+](=O)(c1cc(c2nc(sc2)N)ccc1C)[O-]
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H9N3O2S/c1-6-2-3-7(4-9(6)13(14)15)8-5-16-10(11)12-8/h2-5H,1H3,(H2,11,12)
• InChIKey: GVEJZEYQGIOTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01237745
• PubChem SID: 162099678
• PubChem CID: 2759962

CALCULATED PROPERTIES

• Acid pKa: 16.699223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9585192
• LogD (pH = 7.4): 2.9736474
• Log P: 2.9738438
• Molar Refractivity: 62.5702 cm^3
• Polarizability: 23.818108 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.356
• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%; 95+%