5-(4-chlorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 291925
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: Nc1ncc(s1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)c1cnc(s1)N
• InChI: InChI=1S/C9H7ClN2S/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H2,11,12)
• InChIKey: AABPJRCTFLZVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,3-thiazol-2-amine
• Synonyms: 5-(4-Chlorophenyl)thiazol-2-amine

Database IDs

• CAS Number: 73040-66-1
• MDL Number: MFCD12779839
• PubChem SID: 180677456
• PubChem CID: 12523578

CALCULATED PROPERTIES

• Acid pKa: 17.136135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6497571
• LogD (pH = 7.4): 2.7341256
• Log P: 2.7353387
• Molar Refractivity: 55.1652 cm^3
• Polarizability: 22.043867 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%