2-Methylhippuric acid

• CAS: 42013-20-7
• Catalog Number: ACM42013207
• Category: Other Products
• Molecular Weight: 193.2
• Molecular Formula: C10H11NO3
• Synonyms: O-Toluric acid
• IUPAC Name: 2-[(2-Methylbenzoyl)amino]acetic acid
• Canonical SMILES: CC1=CC=CC=C1C(=O)NCC(=O)O
• InChI: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
• InChI Key: YOEBAVRJHRCKRE-UHFFFAOYSA-N
• Boiling Point: 329.41 °C
• Melting Point: 161-164 °C(lit.)
• Flash Point: 207.3 °C
• Density: 1.2307 g/cm³
• Appearance: White to off-white solid
• Storage: Sealed in dry, room temperature
• Complexity: 227
• EC Number: 255-622-7
• Exact Mass: 193.07389321
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Monoisotopic Mass: 193.07389321
• pKa: 3.71±0.10(Predicted)
• Refractive Index: 1.53
• Safety Description: 37/39-26
• Topological Polar Surface Area: 66.4 Ų
• WGK Germany: 3

Synthetic Use

Upstream Synthesis Route 1

• 933-88-0
• 56-40-6

• 42013-20-7

Reference: [1]Justus Liebigs Annalen der Chemie,1889,vol. 250,p. 378
[2]Chemical and pharmaceutical bulletin,1984,vol. 32,p. 3100 - 3104
[3]Tetrahedron,2013,vol. 69,p. 7019 - 7025
[4]Tetrahedron Letters,2015,vol. 56,p. 851 - 855
[5]Angewandte Chemie - International Edition,2020,vol. 59,p. 5371 - 5375
Angew. Chem.,2020,vol. 132,p. 5409 - 5413,5

Downstream Synthesis Route 1

• 64-17-5
• 42013-20-7

• 78973-74-7

Reference: [1]Justus Liebigs Annalen der Chemie,1900,vol. 312,p. 74

* For details of the synthesis route, please refer to the original source to ensure accuracy.