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

• ChemBase ID: 26260
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(scc1c1ccc(cc1)CCC)N
• Canonical SMILES: CCCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C12H14N2S/c1-2-3-9-4-6-10(7-5-9)11-8-15-12(13)14-11/h4-8H,2-3H2,1H3,(H2,13,14)
• InChIKey: MWWKFIPFFAXPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-propylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Propylphenyl)-1,3-thiazol-2-amine; 4-(4-Propyl-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 350997-71-6
• MDL Number: MFCD01993688
• PubChem SID: 160989567
• PubChem CID: 874716

CALCULATED PROPERTIES

• Acid pKa: 16.706701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9074152
• LogD (pH = 7.4): 3.9227972
• Log P: 3.922997
• Molar Refractivity: 64.4475 cm^3
• Polarizability: 25.648426 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.884

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%