CAS No.: 27115-49-7 — 3-Methylhippuric acid (N-(间甲苯甲酰)基甘氨酸)

1. Primary Information

English name:	3-Methylhippuric acid
CAS No.:	27115-49-7
Molecular formula:	C₁₀H₁₁NO₃
Molecular weight:	193.20 g/mol
SMILES:	CC1=CC(=CC=C1)C(=O)NCC(=O)O
Structural class:
Other identifiers:	3-methylhippuric acid m-methylhippuric acid meta-methylhippuric acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	384	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	72	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	312	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 -0.8006 -1.2565 -1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 -0.7443 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 0.0600 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 0.7826 -0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 0.1241 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.6222 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.9123 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 1.4507 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -0.1779 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 0.7043 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 1.7409 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 0.6190 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -1.7303 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -0.0382 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -1.9494 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 2.2872 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 0.9438 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 2.7736 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.6144 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.0030 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 1.6049 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -2.5949 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -1.4209 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 -2.0416 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -1.1626 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[(3-methylbenzoyl)amino]acetic acid

4.2 InChI

InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)