6-methyl-1-(propan-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 17042
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c12n(c(cc2)C)CCNC1C(C)C
• Canonical SMILES: CC(C1NCCn2c1ccc2C)C
• InChI: InChI=1S/C11H18N2/c1-8(2)11-10-5-4-9(3)13(10)7-6-12-11/h4-5,8,11-12H,6-7H2,1-3H3
• InChIKey: SNNKJLGBMUIAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(propan-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-isopropyl-6-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-isopropyl-6-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine; 1-Isopropyl-6-methyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 878669-96-6
• MDL Number: MFCD07392298
• PubChem SID: 160980349
• PubChem CID: 6488367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8283521
• LogD (pH = 7.4): 0.77835155
• Log P: 2.0872626
• Molar Refractivity: 55.4341 cm^3
• Polarizability: 21.580114 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false