Theophylline-7-acetic acid (CAS 652-37-9) — formula C9H10N4O4, molecular weight 238.20; category organic chemicals.
| CAS Number | 652-37-9 |
|---|---|
| Molecular Formula | C9H10N4O4 |
| Molecular Weight | 238.20 |
| LogP | -0.8 |
| Category | Organic Chemicals |
Theophylline-7-acetic acid is a carbon-based organic compound with CAS registry number 652-37-9 and molecular formula C9H10N4O4 (molecular weight 238.20), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 652-37-9
Its molecular formula C9H10N4O4 comprises 9 C, 10 H, 4 N, 4 O atoms.
Also known as: Theophylline-7-acetic acid · 茶碱-7-乙酸
Category: organic chemicals
The CAS registry number of Theophylline-7-acetic acid is 652-37-9.
Molecular formula C9H10N4O4, molecular weight 238.20.
It is also registered under: Theophylline-7-acetic acid, 茶碱-7-乙酸.
Category: Organic Chemicals.
Independent reference data for Theophylline-7-acetic acid (CAS 652-37-9), compiled from public chemistry databases.
| CAS Registry Number | 652-37-9 |
|---|---|
| PubChem CID | 69550 |
| Molecular formula | C9H10N4O4 |
| IUPAC name | 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid |
| UNII (FDA) | M494UE2YEP |
| Molecular Weight | 238.20 |
|---|---|
| XLogP3 | -0.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 238.07020481 |
| Monoisotopic Mass | 238.07020481 |
| Topological Polar Surface Area | 95.7 |
| Heavy Atom Count | 17 |
Acefylline; 652-37-9; Theophylline-7-acetic acid; Acephylline; Theophyllineacetic acid; 7-(Carboxymethyl)theophylline; 7-Theophyllineacetic acid; 7-Theophyllinylacetic acid; 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid; NSC-52996; caffeine carboxylic acid; DTXSID6057796; Doxophylline metabolite m2; M494UE2YEP; 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-; NSC52996
| GHS notification summary | 16.9% (11 / 65) |
|---|
| GHS notification summary | 16.9% (11 / 65) |
|---|---|
| Reported hazard statements | H302 (16.9%), H315 (80%), H319 (80%), H335 (78.5%) |
This chemical does not meet GHS hazard criteria for 16.9% (11 of 65) of reports.
H302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]
Theophylline-7-acetic acid · CAS 652-37-9 · C9H10N4O4. UNII M494UE2YEP.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 茶碱-7-乙酸