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

• ChemBase ID: 229705
• Molecular Formular: C10H8Cl2N2S
• Molecular Mass: 259.15492
• Monoisotopic Mass: 257.97852463
• SMILES: c1(ncc(s1)Cc1c(ccc(c1)Cl)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)Cc1cnc(s1)N)Cl
• InChI: InChI=1S/C10H8Cl2N2S/c11-7-1-2-9(12)6(3-7)4-8-5-14-10(13)15-8/h1-3,5H,4H2,(H2,13,14)
• InChIKey: WXXIGOUTTGOBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 405921-35-9
• MDL Number: MFCD01910160
• PubChem SID: 164285615
• PubChem CID: 717342

CALCULATED PROPERTIES

• Acid pKa: 17.397335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7323518
• LogD (pH = 7.4): 3.9165957
• Log P: 3.9196854
• Molar Refractivity: 64.725 cm^3
• Polarizability: 24.390312 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%; 98%