3-[(4-Hydroxyphenyl)methyl]piperazine-2,5-dione
Basic information
- CAS
5625-49-0- Standard SMILES
O=C1CNC(=O)C(Cc2ccc(O)cc2)N1- InChIKey
QHLSAVHDWSYPEP-VIFPVBQESA-N- Molecular formula
- C11H12N2O3
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.08479225
Names & identifiers
- Preferred name
- 3-[(4-Hydroxyphenyl)methyl]piperazine-2,5-dione
- IUPAC
- 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
- English name
- 3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
- Molecular formula
- C11H12N2O3
- Molecular weight
- 220.23
Names & synonyms
Cyclo(Tyr-Gly)5625-49-03-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione(3S)-3-((4-HYDROXYPHENYL)METHYL)-2,5-PIPERAZINEDIONE3-((4-Hydroxyphenyl)methyl)-2,5-piperazinedioneCyclic(glycyl-L-tyrosyl)3-[(4-Hydroxyphenyl)methyl]-2,5-piperazinedioneorb1680073SCHEMBL3205012DTXSID00874187TN6687AKOS015899616
Show more names
(S)-3-(4-hydroxybenzyl)piperazine-2,5-dionec(Gly-Tyr)Cyclo(-Gln-Tyr)Tryptophan Impurity 37Cyclo(L-tyrosylglycine)Ring (Glycine—Tyrosine)Cyclic (glycyl-L-tyrosine)3-(S)-(4-Hydroxybenzyl)piperazine-2,5-dione
FS-69413-(4-hydroxybenzyl)piperazine-2,5-dioneC160313-((4-Hydroxyphenyl)-methyl)-2,5-piperazinedione
Database identifiers
- CAS
5625-49-0、5845-66-9- PubChem CID
- 138604
- DTXSID
DTXSID00874187
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 240 ℃ · 240℃
- Boiling point
- 623.1 · 623.1±45.0 °C(Predicted)
- Density
- 1.308 · 1.308
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- 31.25 mg/mL · DMSO : 31.25 mg/mL (141.90 mM; Need ultrasonic)
- pka
- 9.9 · 9.90±0.15(Predicted)
- form
- Solid
- color
- White to Off-White
- Sequence
- Cyclo(Gly-Tyr)
- 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
- InChIKey
- QHLSAVHDWSYPEP-VIFPVBQESA-N
- SMILES
- N1CC(=O)N[C@@H](CC2=CC=C(O)C=C2)C1=O
Chemistry & industry
Applications
UsesCyclo(-Gly-Tyr) is used to prepare aryl-fused benzodiazepine D2 receptor antagonists as antipsychotics.
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Compound notes
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