8-aminobicyclo[3.2.1]octane-3,8-dicarboxylic acid

• ChemBase ID: 277777
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C1(C2CC(C(=O)O)CC1CC2)(C(=O)O)N
• Canonical SMILES: OC(=O)C1CC2CCC(C1)C2(N)C(=O)O
• InChI: InChI=1S/C10H15NO4/c11-10(9(14)15)6-1-2-7(10)4-5(3-6)8(12)13/h5-7H,1-4,11H2,(H,12,13)(H,14,15)
• InChIKey: YHPMDBGRNBEAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-aminobicyclo[3.2.1]octane-3,8-dicarboxylic acid
• IUPAC Traditional name: 8-aminobicyclo[3.2.1]octane-3,8-dicarboxylic acid
• Synonyms: 8-aminobicyclo[3.2.1]octane-3,8-dicarboxylic acid

Database IDs

• MDL Number: MFCD19686522
• PubChem SID: 164333687
• PubChem CID: 54594747

CALCULATED PROPERTIES

• Acid pKa: 2.0292935
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0532236
• LogD (pH = 7.4): -4.805938
• Log P: -1.9463531
• Molar Refractivity: 50.4383 cm^3
• Polarizability: 20.353937 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.898

Product Information

• Purity: 95%