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

• ChemBase ID: 67311
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: [C@H]12[C@H](CCCN1)CNC2
• Canonical SMILES: C1CN[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m1/s1
• InChIKey: KSCPLKVBWDOSAI-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: (4aR,7aR)-octahydro-1H-pyrrolo[3,4-b]pyridine
• Synonyms: (4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b}pyridine; cis-Octahydropyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 147459-51-6; 151213-42-2; 15123-40-0
• MDL Number: MFCD04116298
• PubChem SID: 162033047
• PubChem CID: 1515156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.898884
• LogD (pH = 7.4): -3.1977408
• Log P: -0.15872069
• Molar Refractivity: 37.2702 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%