茶碱乙酸
TL;DR: 茶碱乙酸 (CAS 652-37-9) 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.
茶碱乙酸
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
Also Known As: Acefylline, Theophylline-7-acetic acid, Acephylline, Theophyllineacetic acid, Carboxymethyltheophylline
| Molecular Formula | C9H10N4O4 |
|---|---|
| Molecular Weight | 238.07 g/mol |
| LogP | -0.8 |
| 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 | 652-37-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O |
| InChIKey | HCYFGRCYSCXKNQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
茶碱乙酸 (CAS 652-37-9), with molecular formula C9H10N4O4 and molecular weight 238.07 g/mol. IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.
Chemical Property Profile of 茶碱乙酸
Property Insights of 茶碱乙酸
The XLogP value of -0.8 indicates that 茶碱乙酸 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 茶碱乙酸. Following Lipinski's Rule of Five, 茶碱乙酸 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 茶碱乙酸?
The CAS number of 茶碱乙酸 is 652-37-9.
What is the molecular formula of 茶碱乙酸?
The molecular formula of 茶碱乙酸 is C9H10N4O4.
What is the molecular weight of 茶碱乙酸?
The molecular weight of 茶碱乙酸 is 238.07 g/mol.
Where can I buy 茶碱乙酸?
You can request a quote for 茶碱乙酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 茶碱乙酸?
Yes, KEHONG BIO provides custom synthesis services for 茶碱乙酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.