1-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 294744
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: CN1CCCC2CNCC12
• Canonical SMILES: CN1CCCC2C1CNC2
• InChI: InChI=1S/C8H16N2/c1-10-4-2-3-7-5-9-6-8(7)10/h7-9H,2-6H2,1H3
• InChIKey: QVLUVOZDWSAEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: 1-methyl-octahydropyrrolo[3,4-b]pyridine
• Synonyms: 1-Methyloctahydropyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 128740-18-1
• MDL Number: MFCD11052331
• PubChem SID: 180680275
• PubChem CID: 15070009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3094618
• LogD (pH = 7.4): -2.843972
• Log P: 0.22432725
• Molar Refractivity: 42.5649 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%