4-chloro-5-nitro-1,3-thiazol-2-amine

• ChemBase ID: 61861
• Molecular Formular: C3H2ClN3O2S
• Molecular Mass: 179.58488
• Monoisotopic Mass: 178.955625
• SMILES: c1(c(nc(s1)N)Cl)[N+](=O)[O-]
• Canonical SMILES: Nc1nc(c(s1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C3H2ClN3O2S/c4-1-2(7(8)9)10-3(5)6-1/h(H2,5,6)
• InChIKey: CQQXMAUNJJIUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-nitro-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-chloro-5-nitro-1,3-thiazol-2-amine
• Synonyms: 4-Chloro-5-nitro-1,3-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD20921569
• PubChem SID: 162027600
• PubChem CID: 15058919

CALCULATED PROPERTIES

• Acid pKa: 14.292677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4175646
• LogD (pH = 7.4): 1.4175646
• Log P: 1.4175646
• Molar Refractivity: 37.7908 cm^3
• Polarizability: 13.508263 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 192 Dec °C; >192°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%