8-Bromo-3,9-dihydro-3-methyl-1H-purine-2,6-dione - CAS 93703-24-3
Catalog: |
BB041037 |
Product Name: |
8-Bromo-3,9-dihydro-3-methyl-1H-purine-2,6-dione |
CAS: |
93703-24-3 |
Synonyms: |
Linagliptin Impurity 45; 3-Methyl-8-bromoxanthine; 8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione; 8-Bromo-3-methylxanthine; Linagliptin 8-Bromo Impurity; 8-Bromo-3-methyl-1H-purine-2,6(3H,7H)-dione |
IUPAC Name: | 8-bromo-3-methyl-7H-purine-2,6-dione |
Description: | 8-Bromo-3,9-dihydro-3-methyl-1H-purine-2,6-dione is an impurity of Linagliptin. Linagliptin is an inhibitor of dipeptidyl peptidase-4 (DPP-4) that is a medication used to treat type 2 diabetes in conjunction with exercise and diet. |
Molecular Weight: | 245.04 |
Molecular Formula: | C6H5BrN4O2 |
Canonical SMILES: | CN1C2=C(C(=O)NC1=O)NC(=N2)Br |
InChI: | InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13) |
InChI Key: | QTEQVEJOXGBDGI-UHFFFAOYSA-N |
Melting Point: | >300.0°C |
Purity: | ≥95% |
Density: | 2.0±0.1 g/cm3 |
Solubility: | Soluble in DMF (Slightly) and DMSO (Slightly) |
Appearance: | Pale Yellow Solid |
Storage: | Store at -20°C, Inert atmosphere |
MDL: | MFCD00462528 |
LogP: | -0.28760 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112209929-A | Novel preparation process of linagliptin | 20201115 |
CN-112379018-A | Method for detecting 3-methylxanthine in linagliptin starting material A | 20201104 |
CN-110872292-A | A route for synthesizing linagliptin as diabetes medicine | 20191130 |
CN-110563728-A | Preparation method of linagliptin intermediate | 20190923 |
CN-110563728-B | Preparation method of linagliptin intermediate | 20190923 |
Complexity: | 271 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 243.95959 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 243.95959 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 78.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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