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

• ChemBase ID: 112953
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(c(N2CCCC2)ccc(c1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C=O)ccc1N1CCCC1
• InChI: InChI=1S/C13H15NO3/c1-17-13(16)11-8-10(9-15)4-5-12(11)14-6-2-3-7-14/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: HUUQYMRUONKQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381751
• PubChem SID: 162098403
• PubChem CID: 66545149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2030637
• LogD (pH = 7.4): 2.2030663
• Log P: 2.2030663
• Molar Refractivity: 66.6369 cm^3
• Polarizability: 24.42986 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C

Product Information

• Purity: >95%