THEOPHYLLINE-BETAINE

1,3-dimethyl-7H-purine-2,6-dione;2-(trimethylazaniumyl)acetate

CAS: 17140-27-1

Molecular Formula	`C12H19N5O4`
Molecular Weight	297.31 g/mol
Topological Polar Surface Area	109.0 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	5
Rotatable Bonds	1
Exact Mass	297.1437
Heavy Atoms	21
Complexity	355.0

Chemical Identifiers

CAS Number	17140-27-1
SMILES	`CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CC(=O)[O-]`
InChIKey	`SPMFUMHTOFNWHX-UHFFFAOYSA-N`

📖 Product Overview

THEOPHYLLINE-BETAINE (CAS: 17140-27-1) is a chemical compound with molecular formula C12H19N5O4 and molecular weight 297.31 g/mol. Its IUPAC systematic name is 1,3-dimethyl-7H-purine-2,6-dione;2-(trimethylazaniumyl)acetate. Topological Polar Surface Area 109.0 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 5 Rotatable Bonds 1 Exact Mass 297.1437 Heavy Atoms 21 Complexity 355.0 InChI Key: SPMFUMHTOFNWHX-UHFFFAOYSA-N. SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CC(=O)[O-].

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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What documentation do you provide with the product?

We provide COA (Certificate of Analysis), MSDS (Material Safety Data Sheet), and technical data sheets with each shipment.

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