4-methoxybenzoic acid

• ChemBase ID: 2509
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: COc1ccc(cc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: ZEYHEAKUIGZSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzoic acid
• IUPAC Traditional name: anisic acid; P-anisic acid
• Synonyms: 4-Methoxybenzoic acid; p-Anisic acid; Melting point standard 182-184°C; 4-Methoxybenzoic acid; 4-Carboxyanisole; p-Anisic acid; 4-Methoxybenzoic acid 98%; P-Anisic Acid; Draconic acid; 4-Methoxybenzoic acid; p-Methoxybenzoic acid; 4-甲氧基苯甲酸; 对甲氧基苯甲酸; 对茴香酸; 熔点标准品 182-184°C; 对茴香酸; 4-甲氧基苯甲酸

Database IDs

• CAS Number: 100-09-4
• EC Number: 202-818-5
• MDL Number: MFCD00002542
• Beilstein Number: 508910
• Merck Index: 14666
• PubChem SID: 24846702; 46506515; 24901946; 160965959; 24888249; 24847329
• PubChem CID: 7478
• CHEMBL: 21932
• Chemspider ID: 10181338
• FEMA ID: 3945
• Wikipedia Title: P-Anisic_acid
• Flavis Number: 8.071

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3666883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3107569
• LogD (pH = 7.4): -1.4402987
• Log P: 1.4731574
• Molar Refractivity: 39.7774 cm^3
• Polarizability: 15.193499 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.63
• LOG S: -1.88
• Solubility (Water): 2.00e+00 g/l

PROPERTIES

Physical Property

• Solubility: 0.53 mg/mL at 37 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 1 part per 2500 in water
• Melting Point: 182.5-184.5 °C; 182-184 °C; 182-184 °C (±0.3°C); 182-185 °C(lit.); 182-185°C; 182-185°C; 184 °C (subl.)
• Boiling Point: 275-277°C; 275-280°C; 275–280 °C
• Flash Point: 185 °C; 185°C; 185°C(365°F); 365 °F
• Density: 1.385; 1.385 g/cm3
• Hydrophobicity(logP): 1.96 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: BZ4395000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); ≥99%; 98%; 98+%; 99%
• Grade: analytical standard; puriss.; purum; ReagentPlus®
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3OC6H4CO2H

DETAILS

DrugBank - DB02795

Drug information: experimental

Sigma Aldrich - A0631

Biochem/physiol Actions
抗焦虑作用与阿尼西坦非常相似的阿尼西坦的代谢物。它也是一种酪氨酸酶抑制剂。

Sigma Aldrich - W394505

Biochem/physiol Actions
Metabolite of aniracetam that mimics its anxiolytic actions. It is also an inhibitor of tyrosinase.
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in fiber drum

Sigma Aldrich - W505404

Biochem/physiol Actions
Metabolite of aniracetam that mimics its anxiolytic actions. It is also an inhibitor of tyrosinase.
Features and Benefits
Faint, putrid, sweet, cadaverous undertone

Sigma Aldrich - 117390

Biochem/physiol Actions
Metabolite of aniracetam that mimics its anxiolytic actions. It is also an inhibitor of tyrosinase.
Packaging
100, 250 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 117390.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 84688

Biochem/physiol Actions
Metabolite of aniracetam that mimics its anxiolytic actions. It is also an inhibitor of tyrosinase.

Sigma Aldrich - 42183

Biochem/physiol Actions
Metabolite of aniracetam that mimics its anxiolytic actions. It is also an inhibitor of tyrosinase.

Sigma Aldrich - 10550

Biochem/physiol Actions
Metabolite of aniracetam that mimics its anxiolytic actions. It is also an inhibitor of tyrosinase.