西咪替丁
TL;DR: 西咪替丁 (CAS 51481-61-9) is a chemical compound with molecular formula C10H16N6S and molecular weight 252.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
西咪替丁
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Also Known As: cimetidine, Tagamet, Ulcedin, Acinil, Eureceptor
| Molecular Formula | C10H16N6S |
|---|---|
| Molecular Weight | 252.12 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 114.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 252.11572 |
| Heavy Atoms | 17 |
| Complexity | 296.0 |
| Melting Point | 284 to 143.3 °C |
| Solubility | 5 mg/mL at 68 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 51481-61-9 |
|---|---|
| SMILES | CC1=C(N=CN1)CSCCNC(=NC)NC#N |
| InChIKey | AQIXAKUUQRKLND-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
西咪替丁 (CAS 51481-61-9), with molecular formula C10H16N6S and molecular weight 252.12 g/mol. IUPAC: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
Chemical Property Profile of 西咪替丁
Property Insights of 西咪替丁
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 西咪替丁. The TPSA of 114.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 西咪替丁. Following Lipinski's Rule of Five, 西咪替丁 has 3 hydrogen bond donor(s) and 4 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 西咪替丁?
The CAS number of 西咪替丁 is 51481-61-9.
What is the molecular formula of 西咪替丁?
The molecular formula of 西咪替丁 is C10H16N6S.
What is the molecular weight of 西咪替丁?
The molecular weight of 西咪替丁 is 252.12 g/mol.
Where can I buy 西咪替丁?
You can request a quote for 西咪替丁 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 西咪替丁?
Yes, KEHONG BIO provides custom synthesis services for 西咪替丁 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.