9-aminobicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 277772
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C1(C(=O)O)CC2C(C(C1)CCC2)N
• Canonical SMILES: OC(=O)C1CC2CCCC(C1)C2N
• InChI: InChI=1S/C10H17NO2/c11-9-6-2-1-3-7(9)5-8(4-6)10(12)13/h6-9H,1-5,11H2,(H,12,13)
• InChIKey: HRMNKNKCLUELHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686517
• PubChem SID: 164333682
• PubChem CID: 54594743

CALCULATED PROPERTIES

• Acid pKa: 4.4766307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1875706
• LogD (pH = 7.4): -1.1558983
• Log P: -1.1564608
• Molar Refractivity: 48.9149 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.027

Product Information

• Purity: 95%