2-({[1-(4-methoxyphenyl)ethylidene]amino}oxy)acetic acid

• ChemBase ID: 153005
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C/C(=N\OCC(=O)O)/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C(=N/OCC(=O)O)/C
• InChI: InChI=1S/C11H13NO4/c1-8(12-16-7-11(13)14)9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14)
• InChIKey: DAWDYFTXVQFRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(4-methoxyphenyl)ethylidene]amino}oxy)acetic acid
• IUPAC Traditional name: ({[1-(4-methoxyphenyl)ethylidene]amino}oxy)acetic acid
• Synonyms: 1-(4-Methoxyphenyl)ethyliminoxyacetic acid; 1-(4-甲氧苯基)乙基亚胺氧代乙酸

Database IDs

• CAS Number: 63564-07-8
• MDL Number: MFCD00068046
• PubChem SID: 24879744; 162247146
• PubChem CID: 6014382

CALCULATED PROPERTIES

• Acid pKa: 3.4868777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9222799
• LogD (pH = 7.4): -2.182174
• Log P: 0.78240746
• Molar Refractivity: 57.3126 cm^3
• Polarizability: 22.17714 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4C(CH3)NOCH2CO2H

DETAILS

Sigma Aldrich - 558451

Packaging
1 g in glass bottle