5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-amine

• ChemBase ID: 244354
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: c1(cc(no1)N)c1sc(cc1)Cl
• Canonical SMILES: Nc1noc(c1)c1ccc(s1)Cl
• InChI: InChI=1S/C7H5ClN2OS/c8-6-2-1-5(12-6)4-3-7(9)10-11-4/h1-3H,(H2,9,10)
• InChIKey: AKHRFZWPCZSEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-amine
• Synonyms: 5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-amine

Database IDs

• MDL Number: MFCD19315289
• PubChem SID: 164300264
• PubChem CID: 65813773

CALCULATED PROPERTIES

• Acid pKa: 17.294786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2176876
• LogD (pH = 7.4): 2.2177374
• Log P: 2.217738
• Molar Refractivity: 48.3822 cm^3
• Polarizability: 19.038021 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%