1-Methylxanthine
Properties
- Molecular formula
- C6H6N4O2
- Molar mass
- 166.14 g/mol
- Exact mass
- 166.0491 Da
- Melting point
- 335 °C (decomposes)
- logP
- -0.64Crippen estimate
- Polar surface area
- 83.8 Ų
- H-bond donors / acceptors
- 2 / 4
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed33.3% of notifiers
- H315 Causes skin irritation66.7% of notifiers
- H319 Causes serious eye irritation66.7% of notifiers
- H335 May cause respiratory irritation66.7% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
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, P501
Identifiers
CAS number
6136-37-4SMILES
Cn1c(O)nc2[nH]cnc2c1=OInChIKey
MVOYJPOZRLFTCP-UHFFFAOYSA-NInChI
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)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-
- Xanthine, 1-methyl-
- 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
- 3,9-Dihydro-1-methyl-1H-purine-2,6-dione
- 1-Methyl-3,7-dihydro-purine-2,6-dione
- 1-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
- 2-Hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one
Work with 1-Methylxanthine
Similar compounds
Theophylline58-55-949 % similar
Aminophylline317-34-047 % similar
1,3-Dimethylxanthine monohydrate5967-84-045 % similar
Paraxanthine611-59-645 % similar
IBMX28822-58-441 % similar
Xanthine69-89-639 % similar
6-Thioxanthine2002-59-737 % similar
2-Thioxanthine2487-40-337 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.