ethyl 1-[4-(aminomethyl)pyridin-2-yl]piperidine-4-carboxylate

• ChemBase ID: 76056
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: n1c(cc(cc1)CN)N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nccc(c1)CN
• InChI: InChI=1S/C14H21N3O2/c1-2-19-14(18)12-4-7-17(8-5-12)13-9-11(10-15)3-6-16-13/h3,6,9,12H,2,4-5,7-8,10,15H2,1H3
• InChIKey: BMBWEVVLGSEYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(aminomethyl)pyridin-2-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(aminomethyl)pyridin-2-yl]piperidine-4-carboxylate
• Synonyms: 1-[4-(Aminomethyl)pyridin-2-yl]-4-(ethoxycarbonyl)piperidine; 4-(Aminomethyl)-2-[4-(ethoxycarbonyl)piperidin-1-yl]pyridine; Ethyl 1-[4-(aminomethyl)pyridin-2-yl]piperidine-4-carboxylate 97%

Database IDs

• CAS Number: 912569-46-1
• MDL Number: MFCD09817474
• PubChem SID: 162040974
• PubChem CID: 24229513

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8514239
• LogD (pH = 7.4): -0.79046905
• Log P: 1.1596559
• Molar Refractivity: 75.0162 cm^3
• Polarizability: 28.703281 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >200(dec.)°C

Safety Information

• Storage Warning: Corrosive