2-{4-[(2,4-dichlorophenyl)methyl]morpholin-3-yl}acetic acid

• ChemBase ID: 502286
• Molecular Formular: C13H15Cl2NO3
• Molecular Mass: 304.1691
• Monoisotopic Mass: 303.04289871
• SMILES: N1(Cc2c(cc(cc2)Cl)Cl)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H15Cl2NO3/c14-10-2-1-9(12(15)5-10)7-16-3-4-19-8-11(16)6-13(17)18/h1-2,5,11H,3-4,6-8H2,(H,17,18)
• InChIKey: GKNZYUOEHXIWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,4-dichlorophenyl)methyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[(2,4-dichlorophenyl)methyl]morpholin-3-yl}acetic acid
• Synonyms: [4-(2,4-dichlorobenzyl)morpholin-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1278539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55333835
• LogD (pH = 7.4): -0.6019903
• Log P: 0.7018709
• Molar Refractivity: 73.739 cm^3
• Polarizability: 29.051449 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -5.3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4