(4aR,7aR)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 272851
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N1(C[C@@H]2[C@H](C1)NCCC2)C
• Canonical SMILES: CN1C[C@H]2[C@@H](C1)CCCN2
• InChI: InChI=1S/C8H16N2/c1-10-5-7-3-2-4-9-8(7)6-10/h7-9H,2-6H2,1H3/t7-,8+/m1/s1
• InChIKey: ACSQOHDWJKTBRH-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aR)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: (4aR,7aR)-6-methyl-octahydropyrrolo[3,4-b]pyridine
• Synonyms: (4aR,7aR)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine

Database IDs

• MDL Number: MFCD21602407
• PubChem SID: 164328761
• PubChem CID: 58960877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3482974
• LogD (pH = 7.4): -2.339013
• 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

Physical Property

• Hydrophobicity(logP): 0.433

Product Information

• Purity: 95%