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

• ChemBase ID: 166850
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: C1CN[C@H]2[C@@H](C1)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+/m0/s1
• InChIKey: KSCPLKVBWDOSAI-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine
• Synonyms: (4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine(4aS-cis)-Octahydro-1H-pyrrolo[3,4-b]pyridine; (S,S)-2,8-Diazabicyclo[4.3.0]nonane; (4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 151213-40-0
• MDL Number: MFCD08458306
• PubChem SID: 162260983
• PubChem CID: 10313138

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

Physical Property

• Solubility: Chloroform; Water
• Apperance: Light Pink Oil
• Hydrophobicity(logP): -0.611

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D416871

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