ethyl 1-(4-amino-3-methoxyphenyl)piperidine-4-carboxylate

• ChemBase ID: 42884
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(c2cc(c(cc2)N)OC)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(c(c1)OC)N
• InChI: InChI=1S/C15H22N2O3/c1-3-20-15(18)11-6-8-17(9-7-11)12-4-5-13(16)14(10-12)19-2/h4-5,10-11H,3,6-9,16H2,1-2H3
• InChIKey: WJDCJCREJOUQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-3-methoxyphenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-3-methoxyphenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-3-methoxyphenyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD09972211
• PubChem SID: 162047647
• PubChem CID: 25918767

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80996823
• LogD (pH = 7.4): 1.6372193
• Log P: 1.6705052
• Molar Refractivity: 79.5498 cm^3
• Polarizability: 29.902763 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C; 76-77°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%