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

• ChemBase ID: 25247
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1c(c2c(Cl)cccc2)csc1N
• Canonical SMILES: Nc1scc(n1)c1ccccc1Cl
• InChI: InChI=1S/C9H7ClN2S/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: GWXQQHVBVMLZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21344-90-1
• MDL Number: MFCD01315352
• PubChem SID: 160988554
• PubChem CID: 224764

CALCULATED PROPERTIES

• Acid pKa: 16.661451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1109583
• LogD (pH = 7.4): 3.12431
• Log P: 3.124483
• Molar Refractivity: 55.0091 cm^3
• Polarizability: 22.054737 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 138 °C
• Hydrophobicity(logP): 2.799

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%