ethyl 1-(2-aminoethyl)piperidine-3-carboxylate

• ChemBase ID: 51044
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1(C(=O)OCC)CN(CCC1)CCN
• Canonical SMILES: NCCN1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C10H20N2O2/c1-2-14-10(13)9-4-3-6-12(8-9)7-5-11/h9H,2-8,11H2,1H3
• InChIKey: GNAHERATGIWCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-aminoethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-aminoethyl)piperidine-3-carboxylate
• Synonyms: Ethyl 1-(2-aminoethyl)-3-piperidinecarboxylate; 1-(2-Aminoethyl)-3-(ethoxycarbonyl)piperidine; Ethyl 1-(2-aminoethyl)piperidine-3-carboxylate 95+%

Database IDs

• MDL Number: MFCD14584772
• PubChem SID: 162055807
• PubChem CID: 49757493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.895526
• LogD (pH = 7.4): -1.9271433
• Log P: 0.12490577
• Molar Refractivity: 55.6835 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%