4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid

• ChemBase ID: 57858
• Molecular Formular: C12H14O7
• Molecular Mass: 270.23536
• Monoisotopic Mass: 270.07395279
• SMILES: c1(cc(cc(c1OC(=O)OCC)OC)C(=O)O)OC
• Canonical SMILES: CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C12H14O7/c1-4-18-12(15)19-10-8(16-2)5-7(11(13)14)6-9(10)17-3/h5-6H,4H2,1-3H3,(H,13,14)
• InChIKey: KSIOSIYBQLJZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid
• Synonyms: 4-[(Ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid; 4-((ethoxycarbonyl)oxy)-3,5-dimethoxybenzoic acid; 4-Ethoxycarbonyloxy-3,5-dimethoxybenzoic acid; 4-乙氧基羰氧基-3,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 18780-67-1
• EC Number: 242-567-9
• MDL Number: MFCD00002503
• PubChem SID: 162062621
• PubChem CID: 87787

CALCULATED PROPERTIES

• Acid pKa: 3.760669
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15865625
• LogD (pH = 7.4): -1.3811579
• Log P: 1.8988463
• Molar Refractivity: 63.7452 cm^3
• Polarizability: 24.834267 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-183 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: C2H5OCO2C6H2(OCH3)2CO2H
• Classification: Derivatives & analogs of Natural Compounds