5-[(4-ethoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 279618
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(ncc(s1)Cc1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)Cc1cnc(s1)N
• InChI: InChI=1S/C12H14N2OS/c1-2-15-10-5-3-9(4-6-10)7-11-8-14-12(13)16-11/h3-6,8H,2,7H2,1H3,(H2,13,14)
• InChIKey: MKQHNAYBZYUSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-ethoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(4-ethoxybenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD00712274
• PubChem SID: 164335528
• PubChem CID: 4051718

CALCULATED PROPERTIES

• Acid pKa: 17.440907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7142081
• LogD (pH = 7.4): 2.9074447
• Log P: 2.9107327
• Molar Refractivity: 66.3272 cm^3
• Polarizability: 24.948051 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.744

Product Information

• Purity: 95%