6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid dihydrochloride

• ChemBase ID: 237755
• Molecular Formular: C14H20Cl2N2O2
• Molecular Mass: 319.2268
• Monoisotopic Mass: 318.09018325
• SMILES: C1(C2CC1CN(C2)Cc1ccccc1)(C(=O)O)N.Cl.Cl
• Canonical SMILES: OC(=O)C1(N)C2CC1CN(C2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H18N2O2.2ClH/c15-14(13(17)18)11-6-12(14)9-16(8-11)7-10-4-2-1-3-5-10;;/h1-5,11-12H,6-9,15H2,(H,17,18);2*1H
• InChIKey: PJHMRVZETPAFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid dihydrochloride
• IUPAC Traditional name: 6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid dihydrochloride
• Synonyms: 6-amino-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22375255
• PubChem SID: 164293665
• PubChem CID: 71756001

CALCULATED PROPERTIES

• Acid pKa: 2.2578547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1910825
• LogD (pH = 7.4): -1.6562525
• Log P: -1.4915814
• Molar Refractivity: 68.5365 cm^3
• Polarizability: 27.162457 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%