(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-ylmethanol

• ChemBase ID: 261302
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1[C@@H]([C@@H]2C[C@H]1CC2)CO
• Canonical SMILES: OC[C@H]1N[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C7H13NO/c9-4-7-5-1-2-6(3-5)8-7/h5-9H,1-4H2/t5?,6?,7-/m1/s1
• InChIKey: CKGOIZORGVFPFX-KPGICGJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-ylmethanol
• IUPAC Traditional name: (1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-ylmethanol
• Synonyms: (1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-ylmethanol

Database IDs

• MDL Number: MFCD09702340
• PubChem SID: 164317212
• PubChem CID: 11480448

CALCULATED PROPERTIES

• Acid pKa: 15.111649
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2592955
• LogD (pH = 7.4): -3.0078452
• Log P: -0.02164027
• Molar Refractivity: 35.2081 cm^3
• Polarizability: 14.310322 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 0.0060

Product Information

• Purity: 95%