3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 37970
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(onc1C)C)C1NCCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1)C
• InChI: InChI=1S/C9H14N2O/c1-6-9(7(2)12-11-6)8-4-3-5-10-8/h8,10H,3-5H2,1-2H3
• InChIKey: QDGZSVKOWPTPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-pyrrolidin-2-ylisoxazole; 3,5-dimethyl-4-(2-pyrrolidinyl)isoxazole

Database IDs

• CAS Number: 1018128-26-1
• MDL Number: MFCD09859204
• PubChem SID: 161001277
• PubChem CID: 25220788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.500469
• LogD (pH = 7.4): -1.5314505
• Log P: 0.6926361
• Molar Refractivity: 47.7004 cm^3
• Polarizability: 17.997879 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false