Basic information
- CAS
6136-37-4- Standard SMILES
Cn1c(=O)[nH]c2nc[nH]c2c1=O- InChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-N- Molecular formula
- C6H6N4O2
- Average molar mass
- 166.14 g/mol
- Monoisotopic mass
- 166.04907543
Overview
1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.
Names & identifiers
- Preferred name
- 1-Methylxanthine
- IUPAC
- 1-methyl-3,7-dihydropurine-2,6-dione
- English name
- 1-METHYLXANTHINE
- Molecular formula
- C6H6N4O2
- Molecular weight
- 166.14
Names & synonyms
1-Methylxanthine6136-37-4Xanthine, 1-methyl-1-methyl-3,7-dihydropurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-7EE8WCA32U1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneDTXSID30210271RefChem:907715CHEBI:68443DTXCID30132762228-108-5
Show more names
METHYLXANTHINES1-methyl-xanthin1-Methyl Xanthine 11-Methylxanthine>1-methyl-7H-xanthine1-Methylxanthine ,98%
1-Methyl-1H-purine-2,6(3H,7H)-dione1-Methyl-3,7-dihydro-purine-2,6-dione1-methyl xanthineTheophylline Impurity 22,6-Dihydroxy-1-methylpurineMFCD000055611-Methyl-3,7-dihydro-1H-purine-2,6-dione1-methyl-7H-xanthine
Database identifiers
- CAS
6136-37-4- PubChem CID
- 80220
- DTXSID
DTXSID30210271- ChEMBL
CHEMBL1250- ChEBI
CHEBI:68444- UNII
- 7EE8WCA32U
- EC Number
- 228-108-5
- Nikkaji
- J2.241A、J492.512B
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 242
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Purines
DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP-0.27
Solubility>24.9 [ug/mL] (The mean of the results at pH 7.4)
Physical Description
Light yellow powder; [Aldrich MSDS]
Solid
Collision Cross Section124.23 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C
- Density
- 1.539 · 1.539±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Aqueous Base (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 1 · pK1:7.70;pK2:12.0 (25°C)
- color
- Pale Yellow to Dark Yellow
- λmax
- 270 nm · 270nm(H2O)(lit.)
- BRN
- 171507 · 171507
- InChI
- InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
- InChIKey
- MVOYJPOZRLFTCP-UHFFFAOYSA-N
- SMILES
- N1C2=C(NC(=O)N(C)C2=O)NC=1
- CAS DataBase Reference
- 6136 · 6136-37-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 EE8WCA32U · 7EE8WCA32U
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- T+
- Risk Statements
- 26 · 26/27/28
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 8575000 · ZD8575000
- HS Code
- 29335990 · 29335990
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; Targets nerves, heart, and kidney; [Aldrich MSDS] See 1,7-Dimethylxanthine. See Caffeine which is 1,3,7-Trimethylxanthine.
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- ZD8575000
- hs_code
- 29335990
- risk_code
- 26/27/28
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T+
- safety_code
- 22-24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites1-Methylxanthine is a known human metabolite of paraxanthine and theophylline.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism
Uses & manufacturing
UsesCaffeine metabolite found in urine; [ChemIDplus]
Applications
UsesA metabolite of Theophylline.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Additional notes
DefinitionChEBI: A 1-methylxanthine tautomer where the imidazole proton is located at the 7-position.
Related reactions
12 records
Compound notes
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