ethyl 1-(3-aminopyridin-2-yl)piperidine-3-carboxylate

• ChemBase ID: 51896
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(c2ncccc2N)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ncccc1N
• InChI: InChI=1S/C13H19N3O2/c1-2-18-13(17)10-5-4-8-16(9-10)12-11(14)6-3-7-15-12/h3,6-7,10H,2,4-5,8-9,14H2,1H3
• InChIKey: BCOSJEMPNCZGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-aminopyridin-2-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-aminopyridin-2-yl)piperidine-3-carboxylate
• Synonyms: Ethyl 1-(3-aminopyridin-2-yl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD16890150
• PubChem SID: 162056659
• PubChem CID: 49757478

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25249168
• LogD (pH = 7.4): 1.2659167
• Log P: 1.3608689
• Molar Refractivity: 71.0892 cm^3
• Polarizability: 26.489439 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%