Basic information
- CAS
1198-33-0- Standard SMILES
Cn1cnc2c(=O)[nH]c(=O)[nH]c21- InChIKey
DHNIKYWYTSMDDA-UHFFFAOYSA-N- Molecular formula
- C6H6N4O2
- Average molar mass
- 166.14 g/mol
- Monoisotopic mass
- 166.04907545
Overview
9-Methylxanthine is an oxopurine.
Names & identifiers
- Preferred name
- 9-Methylxanthine
- IUPAC
- 9-methyl-3H-purine-2,6-dione
- English name
- 9-METHYLXANTHINE
- Molecular formula
- C6H6N4O2
- Molecular weight
- 166.14
Names & synonyms
9-Methylxanthine1198-33-09-methyl-1h-purine-2,6(3h,9h)-dione9-methyl-3H-purine-2,6-dione2,6-Dihydroxy-9-methylpurine3,9-Dihydro-9-methyl-1H-purine-2,6-dione9-methyl-3,9-dihydro-1h-purine-2,6-dioneMFCD000427749-methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,9-dihydro-9-methyl-XANTHINE, 9-METHYL-13HCS9N24R
Show more names
Zopiclone Impurity 37-d89-Methylxanthine >=98.0%9-METHYLXANTHINE XANTHINE DERIVATIVE1H-Purine-2,6-dione,3,9-dihydro-9-methyl-9-Methyl-1,2,3,6-tetrahydro-9H-purine-2,6-dione
NSC-49179-Methylxanthine; LC-tDDA; CE10UNII-13HCS9N24RNSC49179-methyl xanthineEINECS 214-831-3SCHEMBL10998CHEMBL114328
Database identifiers
- CAS
1198-33-0- PubChem CID
- 70975
- DTXSID
DTXSID40152592- ChEMBL
CHEMBL114328- ChEBI
CHEBI:137296- UNII
- 13HCS9N24R
- EC Number
- 214-831-3
- Nikkaji
- J80.086D
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 242
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- solubility
- 0.1 M · 0.1 M NaOH: soluble
- pka
- 1 · pK1:6.25 (25°C)
- form
- powder
- BRN
- 170467 · 170467
- InChI
- 1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)
- InChIKey
- DHNIKYWYTSMDDA-UHFFFAOYSA-N
- SMILES
- Cn1cnc2C(=O)NC(=O)Nc12
- FDA UNII
- 13 HCS9N24R · 13HCS9N24R
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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
- Storage Class
- 13 · 13 - Non Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- risk_code
- 26/27/28
- hazard_code
- T+
- safety_code
- 22-24/25
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Suppliers5 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
西安敏则医药科技有限公司13981836672 · [email protected]
Additional notes
DefinitionChEBI: 9-Methylxanthine is an oxopurine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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