4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113177
• Molecular Formular: C7H4Cl2N2S2
• Molecular Mass: 251.15606
• Monoisotopic Mass: 249.9192955
• SMILES: c1(c(sc(c1)Cl)Cl)c1nc(sc1)N
• Canonical SMILES: Clc1sc(c(c1)c1csc(n1)N)Cl
• InChI: InChI=1S/C7H4Cl2N2S2/c8-5-1-3(6(9)13-5)4-2-12-7(10)11-4/h1-2H,(H2,10,11)
• InChIKey: ZQLZXFNAKNVLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-Dichloro-3-thienyl)-1,3-thiazol-2-amine; 4-(2,5-Dichloro-thiophen-3-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD00105088
• PubChem SID: 162097782
• PubChem CID: 959110

CALCULATED PROPERTIES

• Acid pKa: 16.63059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.828636
• LogD (pH = 7.4): 3.840804
• Log P: 3.8409617
• Molar Refractivity: 55.2395 cm^3
• Polarizability: 22.803446 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: 3.294
• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%; 95+%