6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid

• ChemBase ID: 114820
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C12(C3(C(C(C2)CC3)(CN1)C)C)C(=O)O
• Canonical SMILES: OC(=O)C12NCC3(C2(C)CCC3C1)C
• InChI: InChI=1S/C11H17NO2/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2/h7,12H,3-6H2,1-2H3,(H,13,14)
• InChIKey: NLVKXUMJDTWACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxylic acid
• IUPAC Traditional name: 6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxylic acid
• Synonyms: (1R,3R,6R,7R)-6,7-Dimethyl-4-aza-tricyclo[4.3.0.03,7]nonane-3-carboxylic acid

Database IDs

• PubChem SID: 162106969
• PubChem CID: 4736824

CALCULATED PROPERTIES

• Acid pKa: 2.0060177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2124913
• LogD (pH = 7.4): -1.2124451
• Log P: -1.2124059
• Molar Refractivity: 51.3842 cm^3
• Polarizability: 20.85204 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.52

Product Information

• Purity: 95+%