1-methyl-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 310361
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N12C(C(NCC1)C)CCC2
• Canonical SMILES: CC1NCCN2C1CCC2
• InChI: InChI=1S/C8H16N2/c1-7-8-3-2-5-10(8)6-4-9-7/h7-9H,2-6H2,1H3
• InChIKey: JTFHNFCIQLHQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 1-methyl-octahydropyrrolo[1,2-a]piperazine
• Synonyms: 1-methyloctahydropyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 155206-39-6
• MDL Number: MFCD00457590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.969386
• LogD (pH = 7.4): -2.6389518
• Log P: 0.53638065
• Molar Refractivity: 42.3735 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2