Research chemical
CAS Number: 519-41-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5429
Exact Mass
180.064726
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
IUPAC Name
3,7-dimethylpurine-2,6-dione
SMILES String
CN1C=NC2=C1C(=O)NC(=O)N2C
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
Theobromine is identified by CAS 519-41-5, with molecular formula C7H8N4O2, molecular weight 180.16, InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
13
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
0
Ring count
2
Aromatic rings
2
Topological polar surface area
72.68 Ų
Computed LogP
-1.04
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
Theobromine (CAS 519-41-5) is maintained as a commercial cas reference with formula C7H8N4O2, molecular weight 180. 16 g/mol, PubChem CID 5429.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.