3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid hydrochloride

• ChemBase ID: 143953
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1CC2CC1CN2CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1CC2CC1CC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c11-9(12)3-4-10-6-7-1-2-8(10)5-7;/h7-8H,1-6H2,(H,11,12);1H
• InChIKey: UASVELAIOACPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoic acid hydrochloride
• Synonyms: 3-(2-Azabicyclo[2.2.1]hept-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD07781087
• PubChem SID: 162238170
• PubChem CID: 50944375

CALCULATED PROPERTIES

• Acid pKa: 3.7802877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0306046
• LogD (pH = 7.4): -2.0243433
• Log P: -2.0241976
• Molar Refractivity: 45.3243 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H16ClNO2

DETAILS

Sigma Aldrich - CBR00949

Other Notes
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Legal Information
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