Basic information
- CAS
75922-48-4- Standard SMILES
CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O- InChIKey
LVSWNSHUTPWCNF-UHFFFAOYSA-N- Molecular formula
- C15H16N4O2
- Average molar mass
- 284.31 g/mol
- Monoisotopic mass
- 284.12732577
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1,3-Diethyl-8-phenylxanthine
- IUPAC
- 1,3-diethyl-8-phenyl-7H-purine-2,6-dione
- English name
- 1,3-DIETHYL-8-PHENYLXANTHINE
- Molecular formula
- C15H16N4O2
- Molecular weight
- 284.31
Names & synonyms
1,3-Diethyl-8-phenylxanthine75922-48-4DEPX1,3-diethyl-8-phenyl-7H-purine-2,6-dione2KCV39GKGLDTXSID808777971H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-phenyl-RefChem:72657DTXCID501015865UNII-2KCV39GKGL8-Phenyl-1,3-diethylxanthineCHEMBL11348
Show more names
DPX1,3-Dithyl-8-phenylxanthine1H-Purine-2,6-dione, 1,3-diethyl-3,9-dihydro-8-phenyl-1,3-DIETHYL-8-PHENYLXANTHINE (DPX) A1 AD ENOSINE RECEPTOR
Lopac-A-003Lopac0_000125GTPL4451,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dioneSCHEMBL1321894BDBM819711,3-Diethyl-3,9-dihydro-8-phenyl-1H-purine-2,6-dione1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl-
Database identifiers
- CAS
75922-48-4- PubChem CID
- 1328
- DTXSID
DTXSID80877797- ChEMBL
CHEMBL11348- UNII
- 2KCV39GKGL
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 422
Experimental & physicochemical properties
LogP2.93
Physicochemical properties
- Melting point
- 298 · 298-300°C
- Boiling point
- 426.81 °C · 426.81°C (rough estimate)
- Density
- 1.1455 · 1.1455 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- 2 O: · H2O: very slightly soluble
- form
- solid
- color
- white
- Water Solubility
- 1 mg/L · 1mg/L(temperature not stated)
- Stability
- 4 °C · Store tightly sealed at RT; Store solutions at 4°C {several weeks)
- Major Application
- hematologyhistology
- FDA UNII
- 2 KCV39GKGL · 2KCV39GKGL
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08,GHS07
- Storage Class
- 3 - Flammable liquids
- target organs
- Central nervous system,Liver,Kidney, Respiratory system
- Hazard statements
- H226-H304-H312+H332-H315-H319-H335-H373-H412
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAquatic Chronic 3Asp. Tox. 1Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT RE 2 InhalationSTOT SE 3
- Precautionary statements
- P210-P273-P280-P301+P310-P303+P361+P353-P331
Chemistry & industry
Applications
UsesA selective A1 adenosine receptor antagonist. Binding activity: IC50 (nM): A1 =135, A2 = 5300. UV lmax (log e, MeOH): 237 nm (4.35), 309 nm (4.33).
Upstream & downstream products
Upstream raw materials
Suppliers9 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
湖北中隆康盛精细化工有限公司027-83850381 18171045381 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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