2-aminobicyclo[2.2.2]octane-2-carboxylic acid hydrochloride

• ChemBase ID: 280888
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1(C(=O)O)(C2CCC(C1)CC2)N.Cl
• Canonical SMILES: OC(=O)C1(N)CC2CCC1CC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c10-9(8(11)12)5-6-1-3-7(9)4-2-6;/h6-7H,1-5,10H2,(H,11,12);1H
• InChIKey: GRJXZZKNNUCVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobicyclo[2.2.2]octane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-aminobicyclo[2.2.2]octane-2-carboxylic acid hydrochloride
• Synonyms: 2-aminobicyclo[2.2.2]octane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13806405
• PubChem SID: 180666419
• PubChem CID: 43810896

CALCULATED PROPERTIES

• Acid pKa: 2.492658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1944584
• LogD (pH = 7.4): -1.1954576
• Log P: -1.1942533
• Molar Refractivity: 44.2754 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.381

Product Information

• Purity: 95%