2-(3,5-dichlorophenyl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 242813
• Molecular Formular: C12H13Cl2NO3
• Molecular Mass: 290.14252
• Monoisotopic Mass: 289.02724864
• SMILES: c1(C(N2CCOCC2)C(=O)O)cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)C(c1cc(Cl)cc(c1)Cl)N1CCOCC1
• InChI: InChI=1S/C12H13Cl2NO3/c13-9-5-8(6-10(14)7-9)11(12(16)17)15-1-3-18-4-2-15/h5-7,11H,1-4H2,(H,16,17)
• InChIKey: NHNIMDNNPOIASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: (3,5-dichlorophenyl)(morpholin-4-yl)acetic acid
• Synonyms: 2-(3,5-dichlorophenyl)-2-(morpholin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD12517065
• PubChem SID: 164298723
• PubChem CID: 54919955

CALCULATED PROPERTIES

• Acid pKa: 2.462941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64206094
• LogD (pH = 7.4): -0.7619108
• Log P: 1.748918
• Molar Refractivity: 69.1147 cm^3
• Polarizability: 27.22231 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%