4-(2,5-dichlorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 26695
• Molecular Formular: C9H6Cl2N2S
• Molecular Mass: 245.12834
• Monoisotopic Mass: 243.96287456
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1csc(n1)N)Cl
• InChI: InChI=1S/C9H6Cl2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: GJYLSGQCBJHXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-dichlorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-Dichlorophenyl)-1,3-thiazol-2-amine; 4-(2,5-Dichloro-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 68301-45-1
• MDL Number: MFCD02664023
• PubChem SID: 160990002
• PubChem CID: 2064091

CALCULATED PROPERTIES

• Acid pKa: 16.656544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.715151
• LogD (pH = 7.4): 3.7283566
• Log P: 3.7285278
• Molar Refractivity: 59.8139 cm^3
• Polarizability: 23.946568 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 165°C
• Partition Coefficient: 3.3
• Hydrophobicity(logP): 3.515

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%