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

• ChemBase ID: 26690
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C13H16N2S/c1-3-4-10-5-7-11(8-6-10)12-9(2)16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: FARHNGNYUDSWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438223-45-1
• MDL Number: MFCD03074710
• PubChem SID: 160989997
• PubChem CID: 842835

CALCULATED PROPERTIES

• Acid pKa: 17.669695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.516771
• LogD (pH = 7.4): 4.568159
• Log P: 4.5688577
• Molar Refractivity: 69.5038 cm^3
• Polarizability: 27.410688 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%