4-(2,4-dichlorophenoxymethyl)-1,3-thiazol-2-amine

• ChemBase ID: 229740
• Molecular Formular: C10H8Cl2N2OS
• Molecular Mass: 275.15432
• Monoisotopic Mass: 273.97343925
• SMILES: n1c(scc1COc1c(cc(cc1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCc1csc(n1)N
• InChI: InChI=1S/C10H8Cl2N2OS/c11-6-1-2-9(8(12)3-6)15-4-7-5-16-10(13)14-7/h1-3,5H,4H2,(H2,13,14)
• InChIKey: GFSXHILIKBSMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenoxymethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenoxymethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-Dichloro-phenoxymethyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD03719765
• PubChem SID: 164285650
• PubChem CID: 1543817

CALCULATED PROPERTIES

• Acid pKa: 16.621344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.326589
• LogD (pH = 7.4): 3.3435054
• Log P: 3.3437257
• Molar Refractivity: 65.6033 cm^3
• Polarizability: 25.21151 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.301

Product Information

• Purity: 95%