2-(3,4-dimethoxyphenyl)-2-oxoethyl 2-aminobenzoate

• ChemBase ID: 229709
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: c1(C(=O)OCC(=O)c2cc(c(cc2)OC)OC)c(N)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)COC(=O)c1ccccc1N
• InChI: InChI=1S/C17H17NO5/c1-21-15-8-7-11(9-16(15)22-2)14(19)10-23-17(20)12-5-3-4-6-13(12)18/h3-9H,10,18H2,1-2H3
• InChIKey: LOAZESRRLWONQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-oxoethyl 2-aminobenzoate
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2-oxoethyl 2-aminobenzoate
• Synonyms: 2-Amino-benzoic acid 2-(3,4-dimethoxy-phenyl)-2-oxo-ethyl ester

Database IDs

• MDL Number: MFCD06660600
• PubChem SID: 164285619
• PubChem CID: 3816253

CALCULATED PROPERTIES

• Acid pKa: 13.762847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7145638
• LogD (pH = 7.4): 2.714675
• Log P: 2.7146766
• Molar Refractivity: 85.6118 cm^3
• Polarizability: 32.436504 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%