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

• ChemBase ID: 42576
• Molecular Formular: C7H5ClN2S2
• Molecular Mass: 216.711
• Monoisotopic Mass: 215.95826785
• SMILES: c1(nc(sc1)N)c1c(ccs1)Cl
• Canonical SMILES: Nc1scc(n1)c1sccc1Cl
• InChI: InChI=1S/C7H5ClN2S2/c8-4-1-2-11-6(4)5-3-12-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: VAVIUANRMVONSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-Chloro-2-thienyl)-1,3-thiazol-2-amine; 2-Amino-4-(3-chlorothien-2-yl)-1,3-thiazole

Database IDs

• CAS Number: 339114-12-4
• MDL Number: MFCD00793893
• PubChem SID: 162047339
• PubChem CID: 1488441

CALCULATED PROPERTIES

• Acid pKa: 16.533953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8946364
• LogD (pH = 7.4): 2.9015422
• Log P: 2.901631
• Molar Refractivity: 51.899 cm^3
• Polarizability: 20.780764 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%