4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 81461
• Molecular Formular: C9H7BrClN3O2S
• Molecular Mass: 336.59278
• Monoisotopic Mass: 334.91308716
• SMILES: n1c(N)scc1c1c(ccc(c1)[N+](=O)[O-])Cl.Br
• Canonical SMILES: Nc1scc(n1)c1cc(ccc1Cl)[N+](=O)[O-].Br
• InChI: InChI=1S/C9H6ClN3O2S.BrH/c10-7-2-1-5(13(14)15)3-6(7)8-4-16-9(11)12-8;/h1-4H,(H2,11,12);1H
• InChIKey: MQJBDABTNPVNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD00218982
• PubChem SID: 162068580
• PubChem CID: 2777361

CALCULATED PROPERTIES

• Acid pKa: 16.65281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0511959
• LogD (pH = 7.4): 3.0642974
• Log P: 3.0644672
• Molar Refractivity: 62.3338 cm^3
• Polarizability: 24.000525 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true