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

• ChemBase ID: 116207
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(csc1N)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1csc(n1)N
• InChI: InChI=1S/C11H12N2OS/c1-7-5-8(3-4-10(7)14-2)9-6-15-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
• InChIKey: LSSLSLIGEXNGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-amine; 4-(4-Methoxy-3-methyl-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD00987014
• PubChem SID: 162100953
• PubChem CID: 829665

CALCULATED PROPERTIES

• Acid pKa: 16.708979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8605497
• LogD (pH = 7.4): 2.8759878
• Log P: 2.8761885
• Molar Refractivity: 61.7087 cm^3
• Polarizability: 24.457409 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 2.37
• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%; 95+%