ethyl 2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride

• ChemBase ID: 245506
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C12(CC1CCN2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C12NCCC2C1.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c1-2-11-7(10)8-5-6(8)3-4-9-8;/h6,9H,2-5H2,1H3;1H
• InChIKey: IVDMSBUYKVFAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride
• Synonyms: ethyl 2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD23144077
• PubChem SID: 164301416
• PubChem CID: 71757726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2567635
• LogD (pH = 7.4): 0.18635713
• Log P: 0.37295848
• Molar Refractivity: 40.2867 cm^3
• Polarizability: 16.31348 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.549

Product Information

• Purity: 95%