methyl 5-formyl-2-(morpholin-4-yl)benzoate

• ChemBase ID: 112951
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1(c(N2CCOCC2)ccc(c1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C=O)ccc1N1CCOCC1
• InChI: InChI=1S/C13H15NO4/c1-17-13(16)11-8-10(9-15)2-3-12(11)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3
• InChIKey: JQZSZGDEKQTPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-2-(morpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 5-formyl-2-(morpholin-4-yl)benzoate
• Synonyms: methyl 5-formyl-2-(morpholin-4-yl)benzoate

Database IDs

• MDL Number: MFCD19381749
• PubChem SID: 162097585
• PubChem CID: 66545147

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5787685
• LogD (pH = 7.4): 1.5787685
• Log P: 1.5787685
• Molar Refractivity: 68.1704 cm^3
• Polarizability: 25.151037 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C

Product Information

• Purity: >95%