DL-Willardiine
Basic information
- CAS
19772-76-0- Standard SMILES
NC(Cn1ccc(=O)[nH]c1=O)C(=O)O- InChIKey
FACUYWPMDKTVFU-UHFFFAOYSA-N- Molecular formula
- C7H9N3O4
- Average molar mass
- 199.16 g/mol
- Monoisotopic mass
- 199.05930578
Overview
See also: Willardiine (annotation moved to).
Names & identifiers
- Preferred name
- DL-Willardiine
- IUPAC
- 2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
- English name
- 2-Amino-3-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid
- Molecular formula
- C7H9N3O4
- Molecular weight
- 199.16
Names & synonyms
DL-Willardiine19772-76-0(+-)-WillardiineDL-beta-(2,4-Dioxo-1-pyrimidinyl)alaninealpha-Amino-beta-(1-uracilyl)propionic acidDTXSID409415441(2H)-Pyrimidinepropanoic acid, alpha-amino-3,4-dihydro-2,4-dioxo-1(2H)-Pyrimidinepropionic acid, alpha-amino-3,4-dihydro-2,4-dioxo-, DL-RefChem:589990DTXCID9013699732-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
Show more names
4-dioxo-12-amino-3-(2CHEMBRDG-BB 5730793DLWillardiine,DL Willardiine4-tetrahydropyrimidin-1-yl)propanoic acid1(2H)-Pyrimidinepropanoic acid, α-amino-3,4-dihydro-2,4-dioxo-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine(SALTDATA: H2O)
2-amino-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanineCHEMBL3664892-amino-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acidWILLARDINEMFCD281229341-uracilylalanine(RS)-WILLARDIINE
Database identifiers
- CAS
19772-76-0- PubChem CID
- 5123
- DTXSID
DTXSID40941544- ChEMBL
CHEMBL366489- EC Number
- 633-740-3
- Nikkaji
- J1.001.543J
Properties
Computed structural properties
- XLogP
- -4.4
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 205 · 205-209 °C (decomp)
- Density
- 1.501 · 1.501±0.06 g/cm3(Predicted)
- pka
- 2.12 · 2.12±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesDL-Willardiine is an AMPA antagonist with an IC50 of 2 μM. DL-Willardiine can be utilized in psychotropic cccccc research[1].
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Related reactions
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Compound notes
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