9-aminobicyclo[3.3.1]nonane-3,9-dicarboxylic acid

• ChemBase ID: 277774
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1(C2CC(C(=O)O)CC1CCC2)(C(=O)O)N
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)C2(N)C(=O)O
• InChI: InChI=1S/C11H17NO4/c12-11(10(15)16)7-2-1-3-8(11)5-6(4-7)9(13)14/h6-8H,1-5,12H2,(H,13,14)(H,15,16)
• InChIKey: IIYVNGKRPYFHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-aminobicyclo[3.3.1]nonane-3,9-dicarboxylic acid
• IUPAC Traditional name: 9-aminobicyclo[3.3.1]nonane-3,9-dicarboxylic acid
• Synonyms: 9-aminobicyclo[3.3.1]nonane-3,9-dicarboxylic acid

Database IDs

• MDL Number: MFCD19686519
• PubChem SID: 164333684
• PubChem CID: 54594745

CALCULATED PROPERTIES

• Acid pKa: 2.1102219
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5403595
• LogD (pH = 7.4): -4.3040485
• Log P: -1.5058973
• Molar Refractivity: 55.0393 cm^3
• Polarizability: 22.17587 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.339

Product Information

• Purity: 95%