methyl 2-(morpholin-4-ylmethyl)benzoate

• ChemBase ID: 290159
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: O=C(OC)c1ccccc1CN1CCOCC1
• Canonical SMILES: COC(=O)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C13H17NO3/c1-16-13(15)12-5-3-2-4-11(12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
• InChIKey: LOVTXOMBUAEJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(morpholin-4-ylmethyl)benzoate; methyl 2-[(morpholin-4-yl)methyl]benzoate
• IUPAC Traditional name: methyl 2-(morpholin-4-ylmethyl)benzoate
• Synonyms: Methyl 2-(morpholinomethyl)benzoate

Database IDs

• CAS Number: 135651-46-6
• MDL Number: MFCD08275701
• PubChem SID: 180675690
• PubChem CID: 14857775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3106366
• LogD (pH = 7.4): 1.6917648
• Log P: 1.699619
• Molar Refractivity: 65.7005 cm^3
• Polarizability: 25.44238 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%