4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 26688
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(nc(sc1C)N)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc(sc1C)N
• InChI: InChI=1S/C12H14N2S/c1-7-4-5-10(8(2)6-7)11-9(3)15-12(13)14-11/h4-6H,1-3H3,(H2,13,14)
• InChIKey: AZBAQHIVVLQMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 438227-56-6
• MDL Number: MFCD03075035
• PubChem SID: 160989995
• PubChem CID: 898256

CALCULATED PROPERTIES

• Acid pKa: 17.668043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1417036
• LogD (pH = 7.4): 4.1924524
• Log P: 4.193142
• Molar Refractivity: 65.343 cm^3
• Polarizability: 25.485195 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false