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

• ChemBase ID: 260912
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1(nc(sc1C)N)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: Nc1sc(c(n1)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H9N3O2S/c1-6-9(12-10(11)16-6)7-3-2-4-8(5-7)13(14)15/h2-5H,1H3,(H2,11,12)
• InChIKey: UCQJNHUDJFAASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: 5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11133113
• PubChem SID: 164316822
• PubChem CID: 18323043

CALCULATED PROPERTIES

• Acid pKa: 17.660357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0551639
• LogD (pH = 7.4): 3.1055984
• Log P: 3.1062834
• Molar Refractivity: 62.5853 cm^3
• Polarizability: 23.814392 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%