5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 245094
• Molecular Formular: C10H8Cl2N2S
• Molecular Mass: 259.15492
• Monoisotopic Mass: 257.97852463
• SMILES: c1(ncc(s1)Cc1c(Cl)cccc1Cl)N
• Canonical SMILES: Nc1ncc(s1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H8Cl2N2S/c11-8-2-1-3-9(12)7(8)4-6-5-14-10(13)15-6/h1-3,5H,4H2,(H2,13,14)
• InChIKey: YTRQCFMFZRRPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(2,6-dichlorobenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06385045
• PubChem SID: 164301004
• PubChem CID: 2608794

CALCULATED PROPERTIES

• Acid pKa: 17.36526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.739027
• LogD (pH = 7.4): 3.9167364
• Log P: 3.9196854
• Molar Refractivity: 64.725 cm^3
• Polarizability: 24.396881 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%