ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate

• ChemBase ID: 43201
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(c2ccc(C(=O)OCC)cc2)CCC(CC1)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CCC(CC1)(C)C
• InChI: InChI=1S/C16H23NO2/c1-4-19-15(18)13-5-7-14(8-6-13)17-11-9-16(2,3)10-12-17/h5-8H,4,9-12H2,1-3H3
• InChIKey: NXQBRXZLDJYLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate
• Synonyms: Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate; Ethyl 4-(4,4-dimethylpiperidino)benzenecarboxylate

Database IDs

• CAS Number: 406233-25-8
• MDL Number: MFCD08443988
• PubChem SID: 162047964
• PubChem CID: 11651829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8750868
• LogD (pH = 7.4): 3.8789573
• Log P: 3.8790069
• Molar Refractivity: 78.4262 cm^3
• Polarizability: 29.88978 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%