methyl 2-[3-(hydroxyimino)-2,3-dihydro-1-benzofuran-2-yl]acetate

• ChemBase ID: 237676
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C\1(=N/O)/C(Oc2c1cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Oc2c(/C/1=N/O)cccc2
• InChI: InChI=1S/C11H11NO4/c1-15-10(13)6-9-11(12-14)7-4-2-3-5-8(7)16-9/h2-5,9,14H,6H2,1H3
• InChIKey: OUGDKLXRKCERIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(hydroxyimino)-2,3-dihydro-1-benzofuran-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-(hydroxyimino)-2H-1-benzofuran-2-yl]acetate
• Synonyms: methyl 2-[3-(hydroxyimino)-2,3-dihydro-1-benzofuran-2-yl]acetate

Database IDs

• MDL Number: MFCD22391939
• PubChem SID: 164293586
• PubChem CID: 71755980

CALCULATED PROPERTIES

• Acid pKa: 7.200014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1483339
• LogD (pH = 7.4): 0.74732685
• Log P: 1.1568773
• Molar Refractivity: 55.485 cm^3
• Polarizability: 21.70684 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%