3,5-dimethyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}-1,2-oxazole

• ChemBase ID: 116455
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(C2c3n(ccc3)CCN2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1NCCn2c1ccc2)C
• InChI: InChI=1S/C12H15N3O/c1-8-11(9(2)16-14-8)12-10-4-3-6-15(10)7-5-13-12/h3-4,6,12-13H,5,7H2,1-2H3
• InChIKey: MRHQPZYGYLHPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}-1,2-oxazole
• Synonyms: 1-(3,5-Dimethyl-4-isoxazolyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD16653011
• PubChem SID: 162101906
• PubChem CID: 45496474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21608548
• LogD (pH = 7.4): 0.9736844
• Log P: 1.063348
• Molar Refractivity: 62.336 cm^3
• Polarizability: 23.372173 Å^3
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.406

Product Information

• Purity: 95+%