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

• ChemBase ID: 26254
• Molecular Formular: C9H6Cl2N2S
• Molecular Mass: 245.12834
• Monoisotopic Mass: 243.96287456
• SMILES: n1c(csc1N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: UWAXMUSNRIUHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-(3,4-dichlorophenyl)thiazole; 4-(3,4-Dichloro-phenyl)-thiazol-2-ylamine; 4-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 39893-80-6
• MDL Number: MFCD00466323
• PubChem SID: 160989561
• PubChem CID: 618536

CALCULATED PROPERTIES

• Acid pKa: 16.699385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.713183
• LogD (pH = 7.4): 3.7283309
• Log P: 3.7285278
• Molar Refractivity: 59.8139 cm^3
• Polarizability: 23.964489 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%