2-(4-chlorophenoxy)-3-(dimethylamino)propanoic acid

• ChemBase ID: 310652
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: C(C(=O)O)(Oc1ccc(Cl)cc1)CN(C)C
• Canonical SMILES: CN(CC(C(=O)O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H14ClNO3/c1-13(2)7-10(11(14)15)16-9-5-3-8(12)4-6-9/h3-6,10H,7H2,1-2H3,(H,14,15)
• InChIKey: YLSIJOCNWGAODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-3-(dimethylamino)propanoic acid
• IUPAC Traditional name: 2-(4-chlorophenoxy)-3-(dimethylamino)propanoic acid
• Synonyms: 2-(4-chlorophenoxy)-3-(dimethylamino)propanoic acid

Database IDs

• CAS Number: 2130-72-5
• MDL Number: MFCD00559639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60249376
• LogD (pH = 7.4): -0.61810935
• Log P: -0.60263795
• Molar Refractivity: 61.175 cm^3
• Polarizability: 24.154861 Å^3
• Polar Surface Area: 49.77 Å^2