4-(2,5-diethylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 238558
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(c2c(ccc(c2)CC)CC)csc1N
• Canonical SMILES: CCc1ccc(cc1c1csc(n1)N)CC
• InChI: InChI=1S/C13H16N2S/c1-3-9-5-6-10(4-2)11(7-9)12-8-16-13(14)15-12/h5-8H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: JAVGORYGBJIUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655161
• PubChem SID: 164294468
• PubChem CID: 3586302

CALCULATED PROPERTIES

• Acid pKa: 16.69962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4212093
• LogD (pH = 7.4): 4.4362235
• Log P: 4.4364185
• Molar Refractivity: 69.4887 cm^3
• Polarizability: 27.414751 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 4.083

Product Information

• Purity: 95%