Basic information
- Standard SMILES
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O- InChIKey
NWPRCRWQMGIBOT-UHFFFAOYSA-N- Molecular formula
- C9H12N4O3
- Average molar mass
- 224.22 g/mol
- Monoisotopic mass
- 224.09094024
Overview
7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.
Names & identifiers
- Preferred name
- Etofylline
- IUPAC
- 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
- English name
- 7-(2-HYDROXYETHYL)THEOPHYLLINE
- Molecular formula
- C9H12N4O3
- Molecular weight
- 224.22
Names & synonyms
ETOFYLLINE519-37-97-(2-Hydroxyethyl)theophyllineAethophyllinumFrekaphyllinSoluphyllinePhyllocormin NOxyethyltheophyllineOxyphyllinEtofilinaEtofyllinumEtofillina
Show more names
EtofyllinEtofylline CRS7-(BETA-HYDROXYETHYL)THEOPHYLLINE7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneKT 200GCordalinNSC 113373
Hydroxyethyltheophylline3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dioneDTXSID5023031Doxophylline metabolite m4NSC-113373KT-200GL164909TBI
Database identifiers
- CAS
519-37-9- PubChem CID
- 1892
- DTXSID
DTXSID5023031- ChEMBL
CHEMBL699- ChEBI
CHEBI:94764- UNII
- L164909TBI
- EC Number
- 208-269-8
- Nikkaji
- J6.593E
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 322
Experimental & physicochemical properties
Solubility>33.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 163 °C · 163°C
- Boiling point
- 365.61 °C · 365.61°C (rough estimate)
- Density
- 1.3055 · 1.3055 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 2 O: · H2O: Solutions may be stored for several days at 4°C.soluble
- form
- solid
- pka
- 14.48 · 14.48±0.10(Predicted)
- color
- white
- Water Solubility
- 2.991 g/L · 2.991g/L(temperature not stated)
- Merck
- 14 · 14,3878
- InChI
- 1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
- InChIKey
- NWPRCRWQMGIBOT-UHFFFAOYSA-N
- SMILES
- CN1C(=O)N(C)c2ncn(CCO)c2C1=O
- CAS DataBase Reference
- 519 · 519-37-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 164909 TBI · L164909TBI
- UNSPSC Code
- 41106305 · 41106305
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 36 · 36-36/37-26
- WGK Germany
- 3 · 3
- RTECS
- 5850000 · XH5850000
- HS Code
- 2939590000 · 2939590000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Other Safety InformationIMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- XH5850000
- hs_code
- 2939590000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36-36/37-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that cause an increase in the expansion of a bronchus or bronchial tubes.
Applications
UsesUseful synthetic intermediate in the preparation of 7-substituted xanthines.
UsesCardiac analeptic;Phosphodiesterase inhibitor
UsesAn inhibitor of 3’,5’-Cyclic Nucleotide Phosphodiesterase. Therapeutically, this compound has diuretic, muscle relaxant, bronchial dilation and CNS stimulant activities.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
韶关新润合生物科技有限公司19022763608 19022763608 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
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Additional notes
DefinitionChEBI: 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.
Related reactions
2 records
Linked notes
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