(1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 63595
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: [C@@H]12CC[C@@H](N1)C[C@H](O)C2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+
• InChIKey: YYMCYJLIYNNOMK-ZMONIFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3R,5S)-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (1S,5R)-8-Azabicyclo[3.2.1]octan-3-ol

Database IDs

• CAS Number: 538-09-0
• MDL Number: MFCD00047140
• PubChem SID: 162029334
• PubChem CID: 73480

CALCULATED PROPERTIES

• Acid pKa: 15.161619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5869532
• LogD (pH = 7.4): -3.3273478
• Log P: -0.34948727
• Molar Refractivity: 35.2991 cm^3
• Polarizability: 14.310322 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%