3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile

• ChemBase ID: 53622
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C1(C#N)(CN2CCC1CC2)O
• Canonical SMILES: N#CC1(O)CN2CCC1CC2
• InChI: InChI=1S/C8H12N2O/c9-5-8(11)6-10-3-1-7(8)2-4-10/h7,11H,1-4,6H2
• InChIKey: BEDKJKABPPDZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile
• IUPAC Traditional name: 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile
• Synonyms: 3-Hydroxyquinuclidine-3-carbonitrile

Database IDs

• CAS Number: 6238-30-8
• MDL Number: MFCD00673168
• PubChem SID: 162058385
• PubChem CID: 297283

CALCULATED PROPERTIES

• Acid pKa: 11.661709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3665724
• LogD (pH = 7.4): -0.42427674
• Log P: -0.37884873
• Molar Refractivity: 41.3353 cm^3
• Polarizability: 16.007475 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%