1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethan-1-amine

• ChemBase ID: 239530
• Molecular Formular: C11H10Cl2N2S
• Molecular Mass: 273.1815
• Monoisotopic Mass: 271.99417469
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)csc1C(N)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1csc(n1)C(N)C
• InChI: InChI=1S/C11H10Cl2N2S/c1-6(14)11-15-10(5-16-11)8-3-2-7(12)4-9(8)13/h2-6H,14H2,1H3
• InChIKey: ZIEXJKLUPORUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamine
• Synonyms: 1-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD05221609
• PubChem SID: 164295440
• PubChem CID: 4234543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1744746
• LogD (pH = 7.4): 2.8619633
• Log P: 3.6409028
• Molar Refractivity: 67.9345 cm^3
• Polarizability: 28.01067 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.03

Product Information

• Purity: 95%