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

• ChemBase ID: 243748
• Molecular Formular: C9H9ClN2OS
• Molecular Mass: 228.69856
• Monoisotopic Mass: 228.0124116
• SMILES: c1(c(c(no1)N)CC)c1sc(cc1)Cl
• Canonical SMILES: CCc1c(N)noc1c1ccc(s1)Cl
• InChI: InChI=1S/C9H9ClN2OS/c1-2-5-8(13-12-9(5)11)6-3-4-7(10)14-6/h3-4H,2H2,1H3,(H2,11,12)
• InChIKey: IOOWFGHLAUOHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-4-ethyl-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-(5-chlorothiophen-2-yl)-4-ethyl-1,2-oxazol-3-amine
• Synonyms: 5-(5-chlorothiophen-2-yl)-4-ethyl-1,2-oxazol-3-amine

Database IDs

• MDL Number: MFCD21717471
• PubChem SID: 164299658
• PubChem CID: 66200641

CALCULATED PROPERTIES

• Acid pKa: 16.96283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1756752
• LogD (pH = 7.4): 3.1757274
• Log P: 3.175728
• Molar Refractivity: 58.0244 cm^3
• Polarizability: 22.621525 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%