ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride

• ChemBase ID: 255864
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: [C@@H]1(N[C@H]2C[C@@H]1CC2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H]1N[C@H]2C[C@@H]1CC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)8-6-3-4-7(5-6)10-8;/h6-8,10H,2-5H2,1H3;1H/t6?,7?,8-;/m0./s1
• InChIKey: JGZNXJVOMLUIKC-CEGZMALOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate hydrochloride
• Synonyms: ethyl (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylate

Database IDs

• MDL Number: MFCD08691402
• PubChem SID: 164311774
• PubChem CID: 43409681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1080168
• LogD (pH = 7.4): 0.48807356
• Log P: 0.8013363
• Molar Refractivity: 44.5932 cm^3
• Polarizability: 18.148947 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%