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

• ChemBase ID: 122198
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(cc(C(=O)O)ccc1OC)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-17-12-3-2-10(13(15)16)8-11(12)9-14-4-6-18-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
• InChIKey: XQGGOCJADNCVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(morpholin-4-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(morpholin-4-ylmethyl)benzoic acid
• Synonyms: 4-methoxy-3-(morpholinomethyl)benzoic acid; 4-methoxy-3-(morpholin-4-ylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD05667208
• PubChem SID: 162216551
• PubChem CID: 7018579

CALCULATED PROPERTIES

• Acid pKa: 3.8290553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6958102
• LogD (pH = 7.4): -1.7339027
• Log P: -0.6612428
• Molar Refractivity: 67.3946 cm^3
• Polarizability: 25.890194 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.5

Product Information

• Purity: 95%