Basic information
- CAS
603-00-9- Standard SMILES
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
KYHQZNGJUGFTGR-UHFFFAOYSA-N- Molecular formula
- C10H14N4O3
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.10659032
Overview
Proxyphylline is an oxopurine.
Names & identifiers
- Preferred name
- Proxyphylline
- IUPAC
- 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
- English name
- PROXYPHYLLINE
- Molecular formula
- C10H14N4O3
- Molecular weight
- 238.24
Names & synonyms
proxyphylline603-00-9PurophyllinBrontyl7-(2-Hydroxypropyl)theophyllineProxiphyllineSpasmolysinTheodenOxypropyltheophyllineSigophylTheanTheon
Show more names
MTPROXYPHYLINE7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
ProxifilinaSpantinbeta-Oxypropyltheophyllin2-Hydroxypropyl-7-theophyllineMonophyllinProxyphyllinum1,3-Dimethyl-7-(2-hydroxypropyl)xanthineDTXSID5023536
Database identifiers
- CAS
603-00-9- PubChem CID
- 4977
- DTXSID
DTXSID5023536- ChEMBL
CHEMBL37390- ChEBI
CHEBI:32070- UNII
- 13G1DMN4P0
- EC Number
- 210-028-7
- Nikkaji
- J2.074E
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 348
Experimental & physicochemical properties
Drugs
Pharmaceuticals
Pharmaceuticals -> Brochodilators
LogP-0.77
Solubility>35.7 [ug/mL] (The mean of the results at pH 7.4)
Human DrugsPharmaceuticals
Collision Cross Section
159.14 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
149.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 134 · 134-136°C
- Boiling point
- 487.2 · 487.2±51.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 10 mg/mlDMSO: · DMF: 10 mg/mlDMSO: 10 mg/mlEthanol: 1 mg/mlPBS (pH 7.2): 1 mg/ml
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
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 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Other Safety InformationIMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- XH5907500
- hs_code
- 2939.59.0000
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.
Drugs used to cause dilation of the blood vessels.
Compounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >100
Use ClassificationPharmaceuticals
Applications
UsesA metabolite of Theophylline in human plasma.
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
北京佰尔瑞森生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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