9-propyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

• ChemBase ID: 281589
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: N1(C2CC(C(=O)O)CC1CCC2)CCC
• Canonical SMILES: CCCN1C2CCCC1CC(C2)C(=O)O
• InChI: InChI=1S/C12H21NO2/c1-2-6-13-10-4-3-5-11(13)8-9(7-10)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
• InChIKey: IMHIBAAQIGYAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196400
• PubChem SID: 180667120
• PubChem CID: 45792703

CALCULATED PROPERTIES

• Acid pKa: 4.506836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6484073
• LogD (pH = 7.4): -0.6189605
• Log P: -0.6167585
• Molar Refractivity: 59.125 cm^3
• Polarizability: 23.412664 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.475

Product Information

• Purity: 95%