2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid (CAS 5614-56-2) — formula C9H10N4O4, molecular weight 238.20; category organic chemicals.
| CAS Number | 5614-56-2 |
|---|---|
| Molecular Formula | C9H10N4O4 |
| Molecular Weight | 238.20 |
| LogP | -0.5 |
| Category | Organic Chemicals |
2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid is a carbon-based organic compound with CAS registry number 5614-56-2 and molecular formula C9H10N4O4 (molecular weight 238.20), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 5614-56-2
Its molecular formula C9H10N4O4 comprises 9 C, 10 H, 4 N, 4 O atoms.
Also known as: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid · 2,3,6,7-四氢-3,7-二甲基-2,6-二氧代-1H-嘌呤-1-乙酸
Category: organic chemicals
The CAS registry number of 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid is 5614-56-2.
Molecular formula C9H10N4O4, molecular weight 238.20.
It is also registered under: 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid, 2,3,6,7-四氢-3,7-二甲基-2,6-二氧代-1H-嘌呤-1-乙酸.
Category: Organic Chemicals.
Independent reference data for 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid (CAS 5614-56-2), compiled from public chemistry databases.
| CAS 号 | 5614-56-2 |
|---|---|
| PubChem CID | 22375 |
| 分子式 | C9H10N4O4 |
| IUPAC 名称 | 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid |
| UNII（FDA） | 6XL1I8J8NT |
| Molecular Weight | 238.20 |
|---|---|
| XLogP3 | -0.5 |
| 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 |
3,7-Dimethylxanthine-1-methanecarboxylic acid; 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-; RefChem:77276; 5614-56-2; 1-Theobromineacetic acid; 2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid; 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid; (3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid; 2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid; 6XL1I8J8NT; CHEMBL67109; UNII-6XL1I8J8NT; caffeinic acid; EINECS 227-034-0; SCHEMBL356160; DTXSID50204672
| 已通报的危害声明 | H302 (100%), H315 (100%), H319 (100%), H335 (100%) |
|---|
2,3,6,7-四氢-3,7-二甲基-2,6-二氧代-1H-嘌呤-1-乙酸 · CAS 5614-56-2 · C9H10N4O4. UNII 6XL1I8J8NT.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.