3,7-二甲基黄嘌呤-1-甲烷甲酸
TL;DR: 3,7-二甲基黄嘌呤-1-甲烷甲酸 (CAS 5614-56-2) is a chemical compound with molecular formula C9H10N4O4 and molecular weight 238.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,7-二甲基黄嘌呤-1-甲烷甲酸
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
Also Known As: 1-Theobromineacetic acid, caffeinic acid, 1-Theobromine-acetic 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
| Molecular Formula | C9H10N4O4 |
|---|---|
| Molecular Weight | 238.07 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 95.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 238.0702 |
| Heavy Atoms | 17 |
| Complexity | 385.0 |
Chemical Identifiers
| CAS Number | 5614-56-2 |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)O |
| InChIKey | YCTSCXLOPJCPDH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,7-二甲基黄嘌呤-1-甲烷甲酸 (CAS 5614-56-2), with molecular formula C9H10N4O4 and molecular weight 238.07 g/mol. IUPAC: 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid.
Chemical Property Profile of 3,7-二甲基黄嘌呤-1-甲烷甲酸
Property Insights of 3,7-二甲基黄嘌呤-1-甲烷甲酸
The XLogP value of -0.5 indicates that 3,7-二甲基黄嘌呤-1-甲烷甲酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 95.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,7-二甲基黄嘌呤-1-甲烷甲酸. Following Lipinski's Rule of Five, 3,7-二甲基黄嘌呤-1-甲烷甲酸 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,7-二甲基黄嘌呤-1-甲烷甲酸?
The CAS number of 3,7-二甲基黄嘌呤-1-甲烷甲酸 is 5614-56-2.
What is the molecular formula of 3,7-二甲基黄嘌呤-1-甲烷甲酸?
The molecular formula of 3,7-二甲基黄嘌呤-1-甲烷甲酸 is C9H10N4O4.
What is the molecular weight of 3,7-二甲基黄嘌呤-1-甲烷甲酸?
The molecular weight of 3,7-二甲基黄嘌呤-1-甲烷甲酸 is 238.07 g/mol.
Where can I buy 3,7-二甲基黄嘌呤-1-甲烷甲酸?
You can request a quote for 3,7-二甲基黄嘌呤-1-甲烷甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,7-二甲基黄嘌呤-1-甲烷甲酸?
Yes, KEHONG BIO provides custom synthesis services for 3,7-二甲基黄嘌呤-1-甲烷甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.