(3S)-1-azabicyclo[2.2.1]heptan-3-ol

• ChemBase ID: 285061
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N12CC([C@@H](C1)O)CC2
• Canonical SMILES: O[C@@H]1CN2CC1CC2
• InChI: InChI=1S/C6H11NO/c8-6-4-7-2-1-5(6)3-7/h5-6,8H,1-4H2/t5?,6-/m1/s1
• InChIKey: RYUPTWCEWSUXQZ-PRJDIBJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-azabicyclo[2.2.1]heptan-3-ol
• IUPAC Traditional name: (3S)-1-azabicyclo[2.2.1]heptan-3-ol
• Synonyms: (3S,4S)-1-azabicyclo[2.2.1]heptan-3-ol

Database IDs

• MDL Number: MFCD21602488
• PubChem SID: 180670592
• PubChem CID: 14453850

CALCULATED PROPERTIES

• Acid pKa: 14.53796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.998464
• LogD (pH = 7.4): -3.028935
• Log P: -0.54594
• Molar Refractivity: 31.5318 cm^3
• Polarizability: 12.470543 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.116

Product Information

• Purity: 95%