Basic information
- CAS
85-18-7- Standard SMILES
Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O- InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N- Molecular formula
- C7H7ClN4O2
- Average molar mass
- 214.61 g/mol
- Monoisotopic mass
- 214.0257532
Names & identifiers
- Preferred name
- 8-Chlorotheophylline
- IUPAC
- 8-chloro-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Chlorotheophylline
- Molecular formula
- C7H7ClN4O2
- Molecular weight
- 214.61
Names & synonyms
8-Chlorotheophylline85-18-71,3-Dimethyl-8-chloroxanthinechlortheophyllinechlorotheophylline8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneGE2UA340FMNSC-6113DTXSID5043764CHEBI:59771S8CT
Show more names
NSC 6113TheoclateAKOS BBS-000064358-Chlorothephyline8-Chlorotheophyline8-chloro-theophyllin
RefChem:107031sodium-8-chlorotheophyllineDTXCID3023764201-590-48-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-chloro-1,3-dimethyl-7H-purine-2,6-dioneTheophylline, 8-chloro-8-Chloro-theophylline
Database identifiers
- CAS
85-18-7- PubChem CID
- 10661
- DTXSID
DTXSID5043764- ChEMBL
CHEMBL88611- ChEBI
CHEBI:59771- UNII
- GE2UA340FM
- EC Number
- 201-590-4
- Nikkaji
- J4.911E
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Melting point
- 290 °C · 290 °C (dec.)(lit.)
- Boiling point
- 455 · 455.0±55.0 °C(Predicted)
- Density
- 1.8869 · 1.8869 (rough estimate)
- refractive index
- 1.556 · 1.5560 (estimate)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Soluble in sodium hydroxide.
- pka
- 5.28 · pKa 5.28 (Uncertain)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 203068 · 203068
- InChI
- InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
- InChIKey
- RYIGNEOBDRVTHA-UHFFFAOYSA-N
- SMILES
- N1C2=C(N(C)C(=O)N(C)C2=O)NC=1Cl
- CAS DataBase Reference
- 85 · 85-18-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 UA340FM · GE2UA340FM
- NIST Chemistry Reference
- 1 H-purine-2,6-dione, · 1H-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-(85-18-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312a-P330-P501a-P264-P270-P301+P312+P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-22
- Safety Statements
- 36 · 36-37/39-26
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 5063000 · XH5063000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29395900 · 29395900
- REACH Registrations
- Active
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 49 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 13-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10523
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Regulatory information
Regulatory InformationStatus: Active Update: 13-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10523
Safety data
- wgk
- 3
- rtecs
- XH5063000
- ridadr
- 2811
- hs_code
- 29395900
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-37/39-26
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P301+P312a-P330-P501a-P264-P270-P301+P312+P330-P501
Chemistry & industry
Pharmacology
Mechanism of Action
8-chlorotheophylline produces a number of effects including nervousness, restlessness, insomnia, headache, and nausea, which are primarily attributed to its ability to block the adenosine receptor. Because adenosine causes a decrease in neuronal firing, blockade of the adenosine receptor causes the reverse effect resulting in excitation.
Applications
Uses8-Chlorotheophylline is a stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
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Additional notes
DefinitionChEBI: 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine.
Related reactions
37 records
Compound notes
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