1-propyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 16540
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c12n(ccc2)CCNC1CCC
• Canonical SMILES: CCCC1NCCn2c1ccc2
• InChI: InChI=1S/C10H16N2/c1-2-4-9-10-5-3-7-12(10)8-6-11-9/h3,5,7,9,11H,2,4,6,8H2,1H3
• InChIKey: AHCSSPLIMUPHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-propyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-propyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine; 1-Propyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]-pyrazine

Database IDs

• CAS Number: 112758-86-8
• MDL Number: MFCD01605568
• PubChem SID: 160979847
• PubChem CID: 3141542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.85098857
• LogD (pH = 7.4): 0.81595904
• Log P: 1.9672971
• Molar Refractivity: 50.4138 cm^3
• Polarizability: 19.814743 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false