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

• ChemBase ID: 31005
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1c(scc1c1ccc(cc1)OCCC)N
• Canonical SMILES: CCCOc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C12H14N2OS/c1-2-7-15-10-5-3-9(4-6-10)11-8-16-12(13)14-11/h3-6,8H,2,7H2,1H3,(H2,13,14)
• InChIKey: CLPZNBPIUKEMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-propoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Propoxy-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD01853551
• PubChem SID: 160994312
• PubChem CID: 1622517

CALCULATED PROPERTIES

• Acid pKa: 16.709414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2264404
• LogD (pH = 7.4): 3.2418966
• Log P: 3.2420974
• Molar Refractivity: 65.9401 cm^3
• Polarizability: 26.378502 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%