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

• ChemBase ID: 266957
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: c1c(onc1CCCc1sccc1)N
• Canonical SMILES: Nc1onc(c1)CCCc1cccs1
• InChI: InChI=1S/C10H12N2OS/c11-10-7-8(12-13-10)3-1-4-9-5-2-6-14-9/h2,5-7H,1,3-4,11H2
• InChIKey: YKPXHDZGGCTGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(thiophen-2-yl)propyl]-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-[3-(thiophen-2-yl)propyl]-1,2-oxazol-5-amine
• Synonyms: 3-[3-(thiophen-2-yl)propyl]-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD10695265
• PubChem SID: 164322867
• PubChem CID: 43115683

CALCULATED PROPERTIES

• Acid pKa: 16.017841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.365129
• LogD (pH = 7.4): 2.3658755
• Log P: 2.365885
• Molar Refractivity: 57.013 cm^3
• Polarizability: 21.081764 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%