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

• ChemBase ID: 241372
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1c(scc1c1ccc(cc1)CCOC)N
• Canonical SMILES: COCCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C12H14N2OS/c1-15-7-6-9-2-4-10(5-3-9)11-8-16-12(13)14-11/h2-5,8H,6-7H2,1H3,(H2,13,14)
• InChIKey: JPWSVAAHDJPCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655233
• PubChem SID: 164297282
• PubChem CID: 4961601

CALCULATED PROPERTIES

• Acid pKa: 16.705803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6693196
• LogD (pH = 7.4): 2.6846766
• Log P: 2.6848762
• Molar Refractivity: 66.5264 cm^3
• Polarizability: 26.316025 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%