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6136-37-4

6136-37-4 structure
6136-37-4 structure
  • Name: 1-Methylxanthine
  • Chemical Name: 1-methyl-7H-xanthine
  • CAS Number: 6136-37-4
  • Molecular Formula: C6H6N4O2
  • Molecular Weight: 166.137
  • Create Date: 2018-02-24 08:00:00
  • Modify Date: 2025-08-23 11:21:57
  • 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].
Name 1-methyl-7H-xanthine
Synonyms methyl xanthine
6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one
1-Methyl-3,7-dihydro-1H-purine-2,6-dione
methylxanthine
1H-Purine-2,6-dione, 3,7-dihydromethyl-
3-Methyl-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
1-Methylxanthine
1-methyl-7H-xanthine
MFCD00005561
1-Methyl Xanthine
1-methyl-3,7-dihydropurine-2,6-dione
EINECS 228-108-5
3-Methylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
2H-Purin-2-one, 3,9-dihydro-6-hydroxy-3-methyl-
oxoguanine
Description 1-Methylxanthine, a caffeine derivative, is an essential human urinary metabolite of caffeine and theophylline (1,3-dimethylxanthine, TP)[1]. 1-Methylxanthine enhances the radiosensitivity of tumor cells[2].
Related Catalog
Target

Human Endogenous Metabolite

In Vitro 1-Methylxanthine (1-MTX; 3 mM; for 30 min) increases the radiation-induced clonogenic and apoptotic cell (RKO human colorectal cancer cells carrying wild type protein 53 kDa (p53)) death[2]. 1-Methylxanthine (1MX) exhibits similar activities to other naturally occurring methylxanthines. Unlike caffeine, TP, and theobromine, 3-Methylxanthine (3MX) and 1-methylxanthine do not occur naturally at high levels in plants[1].
References

[1]. Algharrawi KH, et al. Direct conversion of theophylline to 3-methylxanthine by metabolically engineered E. coli. Microb Cell Fact. 2015 Dec 21;14:203.

[2]. Youn H, et al. 1-Methylxanthine enhances the radiosensitivity of tumor cells. Int J Radiat Biol. 2009 Feb;85(2):167-74.
Density 1.5±0.1 g/cm3
Melting Point ≥300 °C
Molecular Formula C6H6N4O2
Molecular Weight 166.137
Exact Mass 166.049072
PSA 83.54000
LogP -1.52
Index of Refraction 1.627
Storage condition -20°C Freezer

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ZD8575000
CHEMICAL NAME :
Xanthine, 1-methyl-
CAS REGISTRY NUMBER :
6136-37-4
LAST UPDATED :
199706
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C6-H6-N4-O2
MOLECULAR WEIGHT :
166.16
WISWESSER LINE NOTATION :
T56 BM DN FMVNVJ H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
510 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 24,393,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5255 No. of Facilities: 25 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 2440 (estimated) No. of Female Employees: 1459 (estimated)
Hazard Codes T+
Risk Phrases R26/27/28
Safety Phrases S22-S24/25
WGK Germany 3
RTECS ZD8575000
HS Code 2933990090
21236-97-5 structure

21236-97-5

~%

6136-37-4 structure

6136-37-4

Literature: Synthesis, , # 1 p. 125 - 128
85357-27-3 structure

85357-27-3

77287-34-4 structure

77287-34-4

~40%

6136-37-4 structure

6136-37-4

Literature: Black, T. Howard; Gatto, Craig Synthetic Communications, 1989 , vol. 19, # 5and6 p. 843 - 850
61033-04-3 structure

61033-04-3

~%

6136-37-4 structure

6136-37-4

Literature: Synthesis, , # 1 p. 125 - 128
4921-49-7 structure

4921-49-7

~%

6136-37-4 structure

6136-37-4

Literature: Journal of the Chemical Society, , p. 751,757
58-55-9 structure

58-55-9

~%

6136-37-4 structure

6136-37-4

944-73-0 structure

944-73-0

Literature: Xenobiotica, , vol. 25, # 6 p. 563 - 573
40959-24-8 structure

40959-24-8

122-51-0 structure

122-51-0

~%

6136-37-4 structure

6136-37-4

Literature: Synthesis, , # 1 p. 125 - 128
50996-15-1 structure

50996-15-1

77287-34-4 structure

77287-34-4

~%

6136-37-4 structure

6136-37-4

Literature: Meditsinskaya Promyshlennost SSSR, , vol. 12, # 9 p. 16,20 Chem.Abstr., , p. 16146
58-55-9 structure

58-55-9

~%

6136-37-4 structure

6136-37-4

1076-22-8 structure

1076-22-8

944-73-0 structure

944-73-0

Literature: Biological and Pharmaceutical Bulletin, , vol. 18, # 1 p. 75 - 81
6136-36-3 structure

6136-36-3

10034-85-2 structure

10034-85-2

~%

6136-37-4 structure

6136-37-4

Literature: Journal of the Chemical Society, , p. 751,757
HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
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