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

• ChemBase ID: 31086
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(N2CCOCC2)cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C12H15NO4/c1-16-11-3-2-9(12(14)15)8-10(11)13-4-6-17-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: YEVWGJYXIARGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(morpholin-4-yl)benzoic acid
• Synonyms: 4-methoxy-3-morpholinobenzoic acid; 4-methoxy-3-(4-morpholinyl)benzoic acid; 4-Methoxy-3-morpholin-4-yl-benzoic acid

Database IDs

• CAS Number: 915923-91-0
• MDL Number: MFCD08691833
• PubChem SID: 160994393
• PubChem CID: 17607992

CALCULATED PROPERTIES

• Acid pKa: 5.0438747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7766565
• LogD (pH = 7.4): -0.96713376
• Log P: 1.3627008
• Molar Refractivity: 63.2805 cm^3
• Polarizability: 23.691395 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false