4-(4,4-dimethylpiperidin-1-yl)benzoic acid

• ChemBase ID: 66821
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(c1ccc(cc1)N1CCC(CC1)(C)C)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCC(CC1)(C)C
• InChI: InChI=1S/C14H19NO2/c1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17/h3-6H,7-10H2,1-2H3,(H,16,17)
• InChIKey: MNGVOIOJCKRYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,4-dimethylpiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4,4-dimethylpiperidin-1-yl)benzoic acid
• Synonyms: 4-(4,4-Dimethylpiperidin-1-yl)benzoic acid

Database IDs

• CAS Number: 406233-26-9
• MDL Number: MFCD09031689
• PubChem SID: 162032557
• PubChem CID: 11535980

CALCULATED PROPERTIES

• Acid pKa: 4.8445344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3021536
• LogD (pH = 7.4): 0.54585767
• Log P: 2.9084196
• Molar Refractivity: 68.9085 cm^3
• Polarizability: 25.949677 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%