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

• ChemBase ID: 253103
• Molecular Formular: C10H8Cl2N2S
• Molecular Mass: 259.15492
• Monoisotopic Mass: 257.97852463
• SMILES: c1(ncc(s1)Cc1cc(cc(c1)Cl)Cl)N
• Canonical SMILES: Clc1cc(cc(c1)Cl)Cc1cnc(s1)N
• InChI: InChI=1S/C10H8Cl2N2S/c11-7-1-6(2-8(12)4-7)3-9-5-14-10(13)15-9/h1-2,4-5H,3H2,(H2,13,14)
• InChIKey: ZHJOMPVZQHLJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01183887
• PubChem SID: 164309013
• PubChem CID: 701020

CALCULATED PROPERTIES

• Acid pKa: 17.429253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7255528
• LogD (pH = 7.4): 3.9164495
• Log P: 3.9196854
• Molar Refractivity: 64.725 cm^3
• Polarizability: 24.3938 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%