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Theophylline-ethylenediamine

HCID 441189
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
317-34-0
Standard SMILES
Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
InChIKey
LHRHXWBJUQKYEL-UHFFFAOYSA-N
Molecular formula
C9H16N6O2
Average molar mass
240.26 g/mol
Monoisotopic mass
240.13347377

Overview

See also: Aminophylline (annotation moved to); Theophylline (annotation moved to); Epinephrine (annotation moved to) ... View More ...

Names & identifiers

Preferred name
Theophylline-ethylenediamine
IUPAC
1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine
English name
Aminophylline
Molecular formula
C9H16N6O2
Molecular weight
240.27

Names & synonyms

5768-49-0Theophylline-ethylenediamineRefChem:1099805EuphyllineTefamin1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamineSomophyllin OPulmophyllin (new)Rectalad-aminophyllineEtilen-xantisan tabl.Theophyllin ethylenediamineDura-Tab S.M. Aminophylline
Show more names
aminophyllinTHEOPHYLLINE ETHYLENEDIAMINEeuphyllinethophyllinetheomineuufilingrifominmiofilintheodroxtheolone
1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione ethane-1,2-diamine salt2963-72-6Somophyllin-Ocomponent of Quinamm3-AMINO-3-PICOLINESCHEMBL393183AKOS015969741PD119095

Database identifiers

CAS
317-34-0、5768-49-0
PubChem CID
441189

Properties

Computed structural properties

Topological polar surface area
121 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
17
Formal charge
0
Complexity
273

Physicochemical properties

Melting point
269 · 269-270 °C
storage temp.
-20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility
2 O: · H2O: 3.7 mg/mL solutions should be freshly prepared.
form
powder
pka
5 · pKa 5.0 (Uncertain)
color
white to off-white
Water Solubility
soluble
Merck
14 · 14,465
Cosmetics Ingredients Functions
SKIN CONDITIONINGSURFACTANT - CLEANSING
InChI
InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2
InChIKey
LHRHXWBJUQKYEL-UHFFFAOYSA-N
SMILES
O=C1N(C(=O)N(C)C2NC=NC1=2)C.C(N)CN
LogP
-0.175 · -0.175 (est)
CAS DataBase Reference
317 · 317-34-0(CAS DataBase Reference)
FDA 21 CFR
310.545 · 310.545

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

F
10-23
wgk
3
tsca
TSCA listed
rtecs
XH5600000
ridadr
UN 2811 6.1/PG 3
hs_code
29339900
Toxicity
LD50 orally in mice: 540 mg/kg (Thompson, Warren)
risk_code
22-42/43-34-36/37/38-20/21/22
Signal word
Danger
Symbol(GHS)
GHS06
hazard_code
Xn,C
safety_code
45-36/37/39-26-23-36
hazard_class
6.1(b)
packing_group
III
Hazard statements
H301
Precautionary statements
P301+P310
Hazardous Substances Data
317-34-0(Hazardous Substances Data)

Chemistry & industry

Applications · 5 items

DescriptionAminophylline is a drug combination consisting of bronchodilator theophylline and ethylenediamine in 2: 1 ratio. It is a kind of non-selective adenosine receptor blocker, histone deacetylase activator and phosphodiesterase inhibition. It is mainly indicated for the treatment of various kinds of lung diseases including asthma, COPD, chronic bronchitis and emphysema. Aminophylline exerts its effect through the component of theophylline in vivo. Theophylline can relax the smooth muscle of the bronchial airways and pulmonary blood vessels. It can competitively inhibits type III and type IV phosphodiesterase (PDE), which breaks down cyclic AMP in smooth muscle cells, possibly leading to bronchodilation. Theophylline also binds to the adenosine A2B receptor to block the adenosine mediated bronchoconstriction. Furthermore, during the inflammatory states, theophylline can activate the histone deacetylase to prevent transcription of inflammatory genes that require the acetylation of histones to initiate the transcription.

DescriptionAminophylline is a 2/1 mixture of theophylline and ethylenediamine. It caused contact dermatitis in industrial plants, in pharmacists, and in nurses. Ethylenediamine is the sensitizer, and patch testing is generally positive to both ethylenediamine and aminophylline, but negative to theophylline.

UsesBronchodilatator;Mastocytes degranulation inhibitor

UsesAminophylline is a bronchodilator and a non-selective phosphodiesterase (PDE) inhibitor.

UsesAminophylline exhibits vasodilatory and anti-inflammatory activity and is occasionally clinically used to treat chronic obstructive pulmonary disorder (COPD). In animal models of allergen-induced lung inflammation, aminophylline decreases levels of IL-5, IL-8, and eosinophils. It is mostly used to prepare solutions for intravenous injections.

Upstream & downstream products

Upstream raw materials

MixerTheophyllineEthylenediamine monohydrate

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
EWG's Food Scores
1 · 1-3
FDA UNII
27 Y3KJK423 · 27Y3KJK423
NCI Drug Dictionary
aminophylline
ATC code
3 DA05,R03DA55 · R03DA05,R03DA55
EPA Substance Registry System
1 H-Purine-2,6-dione, · 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine (2:1) (317-34-0)
Protein binding
40 · 40-60 (theophylline)
Excreted unchanged in urine
10 % · <10%
Volume of distribution
0.4 · 0.4-0.7 (theophylline)
Biological half-life
4 · 4-12 / Unchanged (theophylline)
Symbol(GHS)
6 · GHS06
Signal word
Danger
Hazard statements
301 · H301
Precautionary statements
301 · P301+P310
Hazard Codes
Xn,C
Risk Statements
22 · 22-42/43-34-36/37/38-20/21/22
Safety Statements
45 · 45-36/37/39-26-23-36
RIDADR
2811 · UN 2811 6.1/PG 3
WGK Germany
3 · 3
RTECS
5600000 · XH5600000
F
10 · 10-23
TSCA
TSCA listed
HazardClass
6.1 · 6.1(b)
PackingGroup
III
HS Code
29339900 · 29339900
Hazardous Substances Data
317 · 317-34-0(Hazardous Substances Data)
Toxicity
50 orally · LD50 orally in mice: 540 mg/kg (Thompson, Warren)

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
Syntechem Co.,Ltd[email protected]
上海诗丹德标准技术服务有限公司021-021-57127007-6622-6622 17621252073 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
河南捷展生物科技有限公司15937185894 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
河南仟德药业有限公司19103869591 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
斯百全化学(上海)有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
上海思域化工科技有限公司86-21-34053660 · [email protected]
AdooQ BioScience, LLC+1 (866) 930-6790 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18602735115 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海乾劲化工科技有限公司021-20900665 17321230821 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
南京百鑫德诺生物科技有限公司025-58849295 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
ALB Technology Limited702-983-3769 · [email protected]
TargetMol中国(陶术生物)021-021-33632979 15002134094 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
北京诺其雅盛生物科技有限公司4000-819-385 010-62329685 13718666987
九鼎化学(上海)科技有限公司4009209199 · [email protected]
湖北宜好生物科技有限公司18995688786 · [email protected]
杭州鼎燕化工有限公司0571-87157530-8003 18049756717 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006

Additional notes

DefinitionChEBI: Aminophylline is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.