methyl 2-[4-(2-amino-6-chlorophenoxy)phenyl]acetate

• ChemBase ID: 19626
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: c1(Oc2ccc(CC(=O)OC)cc2)c(N)cccc1Cl
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C15H14ClNO3/c1-19-14(18)9-10-5-7-11(8-6-10)20-15-12(16)3-2-4-13(15)17/h2-8H,9,17H2,1H3
• InChIKey: XVWDNQZDTPADBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-amino-6-chlorophenoxy)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(2-amino-6-chlorophenoxy)phenyl]acetate
• Synonyms: Methyl 2-[4-(2-amino-6-chlorophenoxy)phenyl]-acetate

Database IDs

• MDL Number: MFCD08688126
• PubChem SID: 160982933
• PubChem CID: 26189222

CALCULATED PROPERTIES

• Acid pKa: 19.966328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0319638
• LogD (pH = 7.4): 3.03229
• Log P: 3.032294
• Molar Refractivity: 77.8807 cm^3
• Polarizability: 29.982788 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false