2-azabicyclo[2.2.1]heptan-3-ylmethanol

• ChemBase ID: 50503
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1C(C2CC1CC2)CO
• Canonical SMILES: OCC1NC2CC1CC2
• InChI: InChI=1S/C7H13NO/c9-4-7-5-1-2-6(3-5)8-7/h5-9H,1-4H2
• InChIKey: CKGOIZORGVFPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.1]heptan-3-ylmethanol
• IUPAC Traditional name: 2-azabicyclo[2.2.1]heptan-3-ylmethanol
• Synonyms: 2-Azabicyclo[2.2.1]hept-3-ylmethanol

Database IDs

• MDL Number: MFCD09054922
• PubChem SID: 162055266
• PubChem CID: 20740870

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false