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

• ChemBase ID: 26262
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(scc1c1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C13H16N2S/c1-2-3-4-10-5-7-11(8-6-10)12-9-16-13(14)15-12/h5-9H,2-4H2,1H3,(H2,14,15)
• InChIKey: KILDHSZPKYDKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993689
• PubChem SID: 160989569
• PubChem CID: 1764035

CALCULATED PROPERTIES

• Acid pKa: 16.706692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.351984
• LogD (pH = 7.4): 4.367366
• Log P: 4.3675656
• Molar Refractivity: 69.0485 cm^3
• Polarizability: 27.494667 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%