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

• ChemBase ID: 121079
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: c1(cc(on1)N)c1sccc1
• Canonical SMILES: Nc1onc(c1)c1cccs1
• InChI: InChI=1S/C7H6N2OS/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-4H,8H2
• InChIKey: ZXTCNNQAVDHZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01754655
• PubChem SID: 162215432
• PubChem CID: 216901

CALCULATED PROPERTIES

• Acid pKa: 15.654153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4083639
• LogD (pH = 7.4): 1.4083798
• Log P: 1.40838
• Molar Refractivity: 43.1078 cm^3
• Polarizability: 17.070179 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%