methyl 4-(morpholin-4-ylmethyl)benzoate

• ChemBase ID: 61689
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1ccc(CN2CCOCC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C13H17NO3/c1-16-13(15)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
• InChIKey: JENXYLLXQAOUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(morpholin-4-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(morpholin-4-ylmethyl)benzoate
• Synonyms: Methyl 4-(morpholin-4-ylmethyl)benzoate

Database IDs

• CAS Number: 68453-56-5
• MDL Number: MFCD01167691
• PubChem SID: 162027430
• PubChem CID: 10466592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54311854
• LogD (pH = 7.4): 1.6319455
• Log P: 1.699619
• Molar Refractivity: 65.7005 cm^3
• Polarizability: 25.442013 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Barely green clear oil °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%