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Home> Encyclopedia > Hot Product Listed 7   > 7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
652-37-9 structure

7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-

Iupac Name:2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CAS No.:652-37-9
EINECS(EC#): 211-490-2
Molecular Weight:238.203
Molecular Formula:C9H10N4O4 (isomer)
Names and Identifiers
Synonyms

(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetic acid # (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-aceticacid 2-(1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid 2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1h-purin-7(6h)-yl)acetic acid 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid 7-(Carboxymethyl)theophylline 7h-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- 7h-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- (9ci) 7h-purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- 7-theophyline acetic acid 7-Theophyllineacetic acid 7-Theophyllinylacetic acid 837-27-4 (hydrochloride salt) AC1Q3Z76 Acefylline acefylline (theophylline-7-acetic acid) acefylline piperazine salt acefylline sodium salt (salt/mix) Acephylline acepifylline (salt/mix) acide theophylline-ethanoique-7 acide theophylline-ethanoique-7 [french] aethaphyllinum AJ-09757 AK-94849 BB_NC-0361 BBL027883 bdbm50113248 Carboxymethyltheophylline CTK2F2842 dsstox_rid_97469 DTXSID6057796 einecs 211-490-2 F0849-4607 LS-126434 mfcd00022832 N-7-Theophyllineacetic acid NCGC00253638-01 NE10844 NSC 52996 piperazine theophylline ethanoate purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- (6CI,7CI,8CI) smr000718632 sr-01000898401 STK801809 theophyllin-7-ylacetic acid theophylline-7-acetic acid, >=99.0% (t) theophyllineacetic acid TS-00694 unii-m494ue2yep Z112207552

Inchi
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
InChkey
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
Properties
Appearance
White Crystalline Solid
Density
1.64
Melting Point
270-272℃
Boiling Point
269-271 C
Flash Point
289.9°C
Storage temp
Refrigerator
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/37/38
Safety Statements
S26;S36
Safety
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:2
Specification

White Solid
usageEng:A xanthine derivative with bronchodilator activity. Typically combined as salt component with other medications such as Ambroxol to treat bronchial and pulmonary diseases.
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
precursor:
7029-96-1
7029-96-1
58-55-9
58-55-9
Computational chemical data
  • Molecular Weight:238.203g/mol
  • Molecular Formula:C9H10N4O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:238.07
  • Monoisotopic Mass:238.07
  • Complexity:385
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.7A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAACAAACAjBlgQHuBcMEgCo AQfxfACAgC0XEKABUAGoVECCSAhASCAUAIgIByLQAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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