3-methyl-4-(morpholin-4-yl)benzoic acid

• ChemBase ID: 312179
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(N2CCOCC2)c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-9-8-10(12(14)15)2-3-11(9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: WFJKSKWRBZDCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 3-methyl-4-(morpholin-4-yl)benzoic acid
• Synonyms: 3-methyl-4-(4-morpholinyl)benzoic acid

Database IDs

• CAS Number: 197445-65-1
• MDL Number: MFCD08445782

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1756136
• LogD (pH = 7.4): -0.60213685
• Log P: 2.0337934
• Molar Refractivity: 61.8585 cm^3
• Polarizability: 22.904669 Å^3
• Polar Surface Area: 49.77 Å^2