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

• ChemBase ID: 26691
• Molecular Formular: C10H8Cl2N2S
• Molecular Mass: 259.15492
• Monoisotopic Mass: 257.97852463
• SMILES: c1(nc(sc1C)N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc(sc1C)N
• InChI: InChI=1S/C10H8Cl2N2S/c1-5-9(14-10(13)15-5)7-3-2-6(11)4-8(7)12/h2-4H,1H3,(H2,13,14)
• InChIKey: SUELLSJOIIXFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188120-61-8
• MDL Number: MFCD02663881
• PubChem SID: 160989998
• PubChem CID: 5018022

CALCULATED PROPERTIES

• Acid pKa: 17.632807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3280954
• LogD (pH = 7.4): 4.373772
• Log P: 4.3743887
• Molar Refractivity: 64.8702 cm^3
• Polarizability: 25.706917 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