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

• ChemBase ID: 17734
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c1(nc(sc1C)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(sc1C)N
• InChI: InChI=1S/C10H9ClN2S/c1-6-9(13-10(12)14-6)7-3-2-4-8(11)5-7/h2-5H,1H3,(H2,12,13)
• InChIKey: IQMIPBOEPWSKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(3-Chloro-phenyl)-5-methyl-thiazol-2-ylamine; 4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 206555-32-0
• MDL Number: MFCD03419832
• PubChem SID: 160981041
• PubChem CID: 734605

CALCULATED PROPERTIES

• Acid pKa: 17.663317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.718915
• LogD (pH = 7.4): 3.7696545
• Log P: 3.7703438
• Molar Refractivity: 60.0654 cm^3
• Polarizability: 23.799795 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.248

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%