methyl 4-[4-(morpholin-4-ylmethyl)phenyl]benzoate

• ChemBase ID: 89587
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: O(C(=O)c1ccc(cc1)c1ccc(cc1)CN1CCOCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H21NO3/c1-22-19(21)18-8-6-17(7-9-18)16-4-2-15(3-5-16)14-20-10-12-23-13-11-20/h2-9H,10-14H2,1H3
• InChIKey: STJYUDXIDUXZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(morpholin-4-ylmethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[4-(morpholin-4-ylmethyl)phenyl]benzoate
• Synonyms: 4'-(4-Morpholinylmethyl)biphenyl-4-carboxylic acid methyl ester; Methyl 4'-(4-morpholinylmethyl)biphenyl-4-carboxylate; 4-(Methoxycarbonyl)-4'-[(morpholin-4-yl)methyl]biphenyl; 4-{[4'-(Methoxycarbonyl)biphenyl-4-yl]methyl}morpholine; Methyl 4'-[(morpholin-4-yl)methyl]-[1,1'-biphenyl]-4-carboxylate; 4'-(4-吗啉基甲基)联苯-4-羧酸甲酯

Database IDs

• MDL Number: MFCD16294540
• PubChem SID: 162104717
• PubChem CID: 71300069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5839874
• LogD (pH = 7.4): 3.1089094
• Log P: 3.3468444
• Molar Refractivity: 90.8367 cm^3
• Polarizability: 36.41353 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%