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

• ChemBase ID: 26523
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C10H9ClN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)
• InChIKey: IEJGVSUOFMBPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82632-77-7
• MDL Number: MFCD00731832
• PubChem SID: 160989830
• PubChem CID: 667574

CALCULATED PROPERTIES

• Acid pKa: 17.667229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.718478
• LogD (pH = 7.4): 3.7696483
• Log P: 3.7703438
• Molar Refractivity: 60.0654 cm^3
• Polarizability: 23.799538 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.248

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%