1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid

• ChemBase ID: 245474
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)c2c(c(ccc2)C)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C15H19NO3/c1-10-6-5-7-12(11(10)2)14(17)16-9-4-3-8-13(16)15(18)19/h5-7,13H,3-4,8-9H2,1-2H3,(H,18,19)
• InChIKey: TXVDLQWWBZGVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09737708
• PubChem SID: 164301384
• PubChem CID: 16790921

CALCULATED PROPERTIES

• Acid pKa: 3.9786248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3082932
• LogD (pH = 7.4): -0.3328599
• Log P: 2.8383868
• Molar Refractivity: 72.9841 cm^3
• Polarizability: 27.535105 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%