5-(propan-2-yl)-3-(pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 37930
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1c(cc(o1)C(C)C)C1NCCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1)C
• InChI: InChI=1S/C10H16N2O/c1-7(2)10-6-9(12-13-10)8-4-3-5-11-8/h6-8,11H,3-5H2,1-2H3
• InChIKey: AKSJGCJJRTZWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-3-(pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-(pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 5-Isopropyl-3-pyrrolidin-2-ylisoxazole; 5-isopropyl-3-(2-pyrrolidinyl)isoxazole

Database IDs

• CAS Number: 1018126-16-3
• MDL Number: MFCD09701956
• PubChem SID: 161001237
• PubChem CID: 25220771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3161073
• LogD (pH = 7.4): 0.20953985
• Log P: 1.6824223
• Molar Refractivity: 51.6574 cm^3
• Polarizability: 19.915749 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false