4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 250158
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1csc(n1)N)C
• InChI: InChI=1S/C11H12N2OS/c1-7-3-4-10(14-2)8(5-7)9-6-15-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
• InChIKey: UTMKXDHPVOTHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD07339520
• PubChem SID: 164306068
• PubChem CID: 7063999

CALCULATED PROPERTIES

• Acid pKa: 16.643404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.863686
• LogD (pH = 7.4): 2.8760288
• Log P: 2.8761885
• Molar Refractivity: 61.7087 cm^3
• Polarizability: 24.465012 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%