methyl 3-(morpholin-4-ylmethyl)benzoate

• ChemBase ID: 101230
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1cc(CN2CCOCC2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C13H17NO3/c1-16-13(15)12-4-2-3-11(9-12)10-14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3
• InChIKey: YLFWRCNFZKUNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(morpholin-4-ylmethyl)benzoate
• IUPAC Traditional name: methyl 3-(morpholin-4-ylmethyl)benzoate
• Synonyms: methyl 3-(morpholin-4-ylmethyl)benzoate

Database IDs

• CAS Number: 190660-95-8
• MDL Number: MFCD07772832
• PubChem SID: 162087907
• PubChem CID: 437850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9095293
• LogD (pH = 7.4): 1.6722057
• Log P: 1.699619
• Molar Refractivity: 65.7005 cm^3
• Polarizability: 25.442062 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%