CAS No.: 5845-66-9 — (S)-3-(4-hydroxybenzyl)piperazine-2,5-dione (环（甘氨酸—酪氨酸）)

1. Primary Information

English name:	(S)-3-(4-hydroxybenzyl)piperazine-2,5-dione
CAS No.:	5845-66-9
Molecular formula:	C₁₁H₁₂N₂O₃
Molecular weight:	220.22 g/mol
SMILES:	C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	98%	1280	2-8℃	in stock	-
Kehua Intelligence	1g	98%	2880	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 1 0 0 0 0 0999 V2000 2.5394 2.5841 -0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -2.7434 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 -0.4798 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -0.7650 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 0.5993 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 0.5987 -0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2905 0.6580 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 1.3651 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 0.3540 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -0.7439 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -1.5239 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.3901 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -0.9575 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 1.1087 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 -1.2389 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 -0.2058 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 1.0495 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 1.6566 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.0271 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -1.2386 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 -0.6983 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 -1.2113 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 1.0683 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 2.4169 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -1.7694 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 1.9177 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -2.2671 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -1.4375 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3S)-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

4.2 InChI

InChI=1S/C11H12N2O3/c14-8-3-1-7(2-4-8)5-9-11(16)12-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1

4.3 InChIKey

QHLSAVHDWSYPEP-VIFPVBQESA-N

4.4 Canonical SMILES

C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O

4.5 Isomeric SMILES

C1C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)