4-[(2-methylmorpholin-4-yl)methyl]benzoic acid

• ChemBase ID: 256407
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(Cc2ccc(C(=O)O)cc2)CC(OCC1)C
• Canonical SMILES: CC1OCCN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c1-10-8-14(6-7-17-10)9-11-2-4-12(5-3-11)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
• InChIKey: VOQFHFKQLBBNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylmorpholin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-methylmorpholin-4-yl)methyl]benzoic acid
• Synonyms: 4-[(2-methylmorpholin-4-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09046104
• PubChem SID: 164312317
• PubChem CID: 16773741

CALCULATED PROPERTIES

• Acid pKa: 3.6087792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8712955
• LogD (pH = 7.4): -1.1157733
• Log P: -0.87809616
• Molar Refractivity: 65.3502 cm^3
• Polarizability: 25.191208 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.119

Product Information

• Purity: 95%