(1S,5S)-2-azabicyclo[3.1.0]hexan-1-ylmethanol

• ChemBase ID: 256525
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: [C@@]12(C[C@@H]1CCN2)CO
• Canonical SMILES: OC[C@]12NCC[C@H]2C1
• InChI: InChI=1S/C6H11NO/c8-4-6-3-5(6)1-2-7-6/h5,7-8H,1-4H2/t5-,6+/m0/s1
• InChIKey: MLVYMDMICKIODK-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2-azabicyclo[3.1.0]hexan-1-ylmethanol
• IUPAC Traditional name: (1S,5S)-2-azabicyclo[3.1.0]hexan-1-ylmethanol
• Synonyms: (1S,5S)-2-azabicyclo[3.1.0]hexan-1-ylmethanol

Database IDs

• MDL Number: MFCD09702339
• PubChem SID: 164312435
• PubChem CID: 43423274

CALCULATED PROPERTIES

• Acid pKa: 14.768852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.835847
• LogD (pH = 7.4): -3.4382713
• Log P: -0.6022073
• Molar Refractivity: 30.8265 cm^3
• Polarizability: 12.470543 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -0.553

Product Information

• Purity: 95%