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

• ChemBase ID: 257288
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1c(csc1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H7ClN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: QSEDBGULKWHVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-chlorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-chlorophenyl)-1,3-thiazol-2-amine; 4-(3-CHLORO-PHENYL)-THIAZOL-2-YLAMINE

Database IDs

• CAS Number: 90533-23-6
• MDL Number: MFCD02664012
• PubChem SID: 164313198
• PubChem CID: 675261

CALCULATED PROPERTIES

• Acid pKa: 16.698687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1091566
• LogD (pH = 7.4): 3.1242864
• Log P: 3.124483
• Molar Refractivity: 55.0091 cm^3
• Polarizability: 22.039833 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%; 98%