ethyl 1-(4-aminophenyl)piperidine-4-carboxylate

• ChemBase ID: 41916
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(c2ccc(N)cc2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C14H20N2O2/c1-2-18-14(17)11-7-9-16(10-8-11)13-5-3-12(15)4-6-13/h3-6,11H,2,7-10,15H2,1H3
• InChIKey: JXCDVJXPSHIHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-aminophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-aminophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(4-aminophenyl)-4-piperidinecarboxylate; 1-(4-Aminophenyl)-4-(ethoxycarbonyl)piperidine; 4-[4-(Ethoxycarbonyl)piperidin-1-yl]aniline; Ethyl 1-(4-aminophenyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 439095-52-0
• MDL Number: MFCD03425793
• PubChem SID: 162046679
• PubChem CID: 2764181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1454925
• LogD (pH = 7.4): 1.6179702
• Log P: 1.8281764
• Molar Refractivity: 73.0866 cm^3
• Polarizability: 27.375147 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C
• Partition Coefficient: 1.736

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Keep Cold/Store under Argon; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%