4-[4-(propan-2-yloxy)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 16488
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(c2ccc(cc2)OC(C)C)csc(n1)N
• Canonical SMILES: CC(Oc1ccc(cc1)c1csc(n1)N)C
• InChI: InChI=1S/C12H14N2OS/c1-8(2)15-10-5-3-9(4-6-10)11-7-16-12(13)14-11/h3-8H,1-2H3,(H2,13,14)
• InChIKey: PBCWUKLAECARGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yloxy)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-isopropoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-[4-(propan-2-yloxy)phenyl]-1,3-thiazol-2-amine; 4-(4-Isopropoxy-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD01857108
• PubChem SID: 160979795
• PubChem CID: 734283

CALCULATED PROPERTIES

• Acid pKa: 16.709349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1204948
• LogD (pH = 7.4): 3.1359491
• Log P: 3.1361501
• Molar Refractivity: 65.8349 cm^3
• Polarizability: 26.378386 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.186

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%