ethyl 1-(5-formylpyridin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 41491
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(c2ncc(C=O)cc2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cn1)C=O
• InChI: InChI=1S/C14H18N2O3/c1-2-19-14(18)12-5-7-16(8-6-12)13-4-3-11(10-17)9-15-13/h3-4,9-10,12H,2,5-8H2,1H3
• InChIKey: RKWDWOQKMXXYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-formylpyridin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-formylpyridin-2-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(5-formyl-2-pyridinyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD04973727
• PubChem SID: 162046254
• PubChem CID: 2763983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5906163
• LogD (pH = 7.4): 1.7440034
• Log P: 1.7463897
• Molar Refractivity: 73.1268 cm^3
• Polarizability: 27.255785 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%