2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-aminobenzoate

• ChemBase ID: 229708
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c1(C(=O)OCC(=O)c2cc3c(OCCO3)cc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)COC(=O)c1ccccc1N
• InChI: InChI=1S/C17H15NO5/c18-13-4-2-1-3-12(13)17(20)23-10-14(19)11-5-6-15-16(9-11)22-8-7-21-15/h1-6,9H,7-8,10,18H2
• InChIKey: MSZVFDRSZDHPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-aminobenzoate
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-aminobenzoate
• Synonyms: 2-Amino-benzoic acid 2-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-oxo-ethyl ester

Database IDs

• MDL Number: MFCD02707841
• PubChem SID: 164285618
• PubChem CID: 2322378

CALCULATED PROPERTIES

• Acid pKa: 13.755003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5430393
• LogD (pH = 7.4): 2.5431502
• Log P: 2.5431516
• Molar Refractivity: 83.6428 cm^3
• Polarizability: 31.71722 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%