Name: 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SKU: 5845-66-9

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Basic Information

Molecular Structure:
CAS No.:	5845-66-9
Name:	3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Article Data:	8

Formula:	C₁₁H₁₂N₂O₃
Molecular Weight:	220.228
Synonyms:	3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione;3-((4-Hydroxyphenyl)methyl)-2,5-piperazinedione;
Density:	1.308 g/cm³
Melting Point:	240℃
Boiling Point:	623.1 °C at 760 mmHg
Flash Point:	330.7 °C
PSA:	78.43000
LogP:	0.20690

Synthetic route

: 1628630-12-5
cyclo(L-tyrosine(OBn)-glycine)

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃;	92%

: CF3CO2H*H-L-Tyr-Gly-OMe

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
With 4-methyl-morpholine; acetic acid In iso-butanol at 120℃; for 3h;	43%

: 658-79-7
N-Gly-Tyr

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

: 67208-98-4
Boc-Tyr-Gly-OEt

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
With 4-methyl-morpholine; hydrogenchloride; acetic acid 1.) dioxane, r.t., 30 min; 2.) 2-butanol, reflux, 3 h; Yield given. Multistep reaction;

: 3978-80-1
Boc-Tyr-OH

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 86 percent / N,N'-dicyclohexylcarbodiimide, 1-hydroxybenztriazole 2: 1.) 4N HCl; 2.) N-methylmorpholine / 2.) 0.1M AcOH / 1.) dioxane, r.t., 30 min; 2.) 2-butanol, reflux, 3 h View Scheme
Multi-step reaction with 3 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; 4-methyl-morpholine / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 2: dichloromethane / 1 h / 20 °C / Inert atmosphere 3: acetic acid; 4-methyl-morpholine / iso-butanol / 3 h / 120 °C View Scheme

: 1594922-38-9
FLQLYGLPETGY-isoacyl-Hse(Bz)-NH2

: 1594873-76-3
GGGGAEW-NH2

A: 1594962-96-5
C22H26N4O6

B: 1195407-21-6
C11H14N2O3

C: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
With recombinant sortase A In aq. buffer at 21℃; pH=8;

...Expand

: 40356-35-2
BOC-Tyr(OBzl)-Gly-OEt

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: water; methanol / 0.17 h / 170 °C / Microwave irradiation 2: hydrogen; palladium 10% on activated carbon / methanol / 20 °C View Scheme

: 2130-96-3
O-benzyl-N-tert-butoxycarbonyl-L-tyrosine

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: water; methanol / 0.17 h / 170 °C / Microwave irradiation 3: hydrogen; palladium 10% on activated carbon / methanol / 20 °C View Scheme

: 7733-20-2
Boc-L-Tyr-Gly-OMe

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dichloromethane / 1 h / 20 °C / Inert atmosphere 2: acetic acid; 4-methyl-morpholine / iso-butanol / 3 h / 120 °C View Scheme

: 949-67-7
L-tyrosine ethyl ester

: 79-04-9
chloroacetyl chloride

: 5845-66-9
3-(S)-(4-hydroxy-benzyl)-piperazine-2,5-dione

Conditions

Conditions	Yield
With ammonia Multistep reaction;

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Specification

The CAS register number of Cyclo(Gly-Tyr) is 5845-66-9. It also can be called as 3-((4-Hydroxyphenyl)methyl)-2,5-piperazinedione and the IUPAC name about this chemical is 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione. The molecular formula about this chemical is C₁₁H₁₂N₂O₃ and the molecular weight is 220.22788.

Physical properties about Cyclo(Gly-Tyr) are: (1)ACD/LogP: -1.11; (2)ACD/LogD (pH 5.5): -1.11; (3)ACD/LogD (pH 7.4): -1.12; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.9; (7)ACD/KOC (pH 7.4): 5.89; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 49.85 Å²; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 56.45 cm³; (14)Molar Volume: 168.2 cm³; (15)Polarizability: 22.37x10^-24cm³; (16)Surface Tension: 53.2 dyne/cm; (17)Density: 1.308 g/cm³; (18)Flash Point: 330.7 °C; (19)Enthalpy of Vaporization: 95.67 kJ/mol; (20)Boiling Point: 623.1 °C at 760 mmHg; (21)Vapour Pressure: 4.04E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NCC(=O)NC1Cc2ccc(O)cc2
(2)InChI: InChI=1/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)(3)InChIKey: QHLSAVHDWSYPEP-UHFFFAOYAA
(4)Std. 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)
(5)Std. InChIKey: QHLSAVHDWSYPEP-UHFFFAOYSA-N