4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 91902
• Molecular Formular: C7H5ClN2S2
• Molecular Mass: 216.711
• Monoisotopic Mass: 215.95826785
• SMILES: n1c(N)scc1c1ccc(s1)Cl
• Canonical SMILES: Clc1ccc(s1)c1csc(n1)N
• InChI: InChI=1S/C7H5ClN2S2/c8-6-2-1-5(12-6)4-3-11-7(9)10-4/h1-3H,(H2,9,10)
• InChIKey: KZOUOGWZDXYEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Chlorothien-2-yl)-1,3-thiazol-2-amine; 2-Amino-4-(5-chlorothien-2-yl)-1,3-thiazole 97%; 4-(5-chloro-2-thienyl)-1,3-thiazol-2-amine; 4-(5-Chloro-thiophen-2-yl)-thiazol-2-ylamine

Database IDs

• CAS Number: 123971-45-9
• MDL Number: MFCD01312979
• PubChem SID: 162078600
• PubChem CID: 701782

CALCULATED PROPERTIES

• Acid pKa: 16.57251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059651
• LogD (pH = 7.4): 3.0675256
• Log P: 3.067627
• Molar Refractivity: 51.0589 cm^3
• Polarizability: 20.811552 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C; 98 - 100°C
• Partition Coefficient: 2.558
• Hydrophobicity(logP): 2.93

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%