methyl 5-formyl-2-(piperidin-1-yl)benzoate

• ChemBase ID: 112952
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(c(N2CCCCC2)ccc(c1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C=O)ccc1N1CCCCC1
• InChI: InChI=1S/C14H17NO3/c1-18-14(17)12-9-11(10-16)5-6-13(12)15-7-3-2-4-8-15/h5-6,9-10H,2-4,7-8H2,1H3
• InChIKey: GDYZHUQIHFBIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-2-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 5-formyl-2-(piperidin-1-yl)benzoate
• Synonyms: methyl 5-formyl-2-(piperidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD19381750
• PubChem SID: 162097738
• PubChem CID: 66545148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6476266
• LogD (pH = 7.4): 2.647635
• Log P: 2.6476352
• Molar Refractivity: 71.2379 cm^3
• Polarizability: 26.266815 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C

Product Information

• Purity: >95%