4-[4-(butan-2-yl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 26263
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(scc1c1ccc(cc1)C(CC)C)N
• Canonical SMILES: CCC(c1ccc(cc1)c1csc(n1)N)C
• InChI: InChI=1S/C13H16N2S/c1-3-9(2)10-4-6-11(7-5-10)12-8-16-13(14)15-12/h4-9H,3H2,1-2H3,(H2,14,15)
• InChIKey: LBOPCRGVEWBRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(butan-2-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(sec-butyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-sec-Butylphenyl)-1,3-thiazol-2-amine; 4-(4-sec-Butyl-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 351982-40-6
• MDL Number: MFCD01471580
• PubChem SID: 160989570
• PubChem CID: 2757318

CALCULATED PROPERTIES

• Acid pKa: 16.70642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1944423
• LogD (pH = 7.4): 4.2098165
• Log P: 4.2100163
• Molar Refractivity: 68.9961 cm^3
• Polarizability: 27.49396 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.283

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%