Cefotiam Hexetil Hydrochloride
TL;DR: Cefotiam Hexetil Hydrochloride (CAS 95840-69-0) is a chemical compound with molecular formula C27H39Cl2N9O7S3 and molecular weight 767.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
Also Known As: cefotiam hexetil hydrochloride, Cefotiam hexetil HCl, cefotiam hexetil dihydrochloride, CTM-HE, Taketiam
| Molecular Formula | C27H39Cl2N9O7S3 |
|---|---|
| Molecular Weight | 767.15 g/mol |
| LogP | 2.4809 |
| Topological Polar Surface Area | 276.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 16 |
| Exact Mass | 767.1512 |
| Heavy Atoms | 48 |
| Complexity | 1160.0 |
Chemical Identifiers
| CAS Number | 95840-69-0 |
|---|---|
| SMILES | CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl |
| InChIKey | FFSANQNELHESQJ-LWBICVDYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cefotiam Hexetil Hydrochloride (CAS 95840-69-0), with molecular formula C27H39Cl2N9O7S3 and molecular weight 767.15 g/mol. IUPAC: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.
Chemical Property Profile of Cefotiam Hexetil Hydrochloride
Property Insights of Cefotiam Hexetil Hydrochloride
The XLogP value of 2.4809 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cefotiam Hexetil Hydrochloride. The TPSA of 276.0 Ų indicates high polarity, suggesting Cefotiam Hexetil Hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cefotiam Hexetil Hydrochloride has 4 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cefotiam Hexetil Hydrochloride?
The CAS number of Cefotiam Hexetil Hydrochloride is 95840-69-0.
What is the molecular formula of Cefotiam Hexetil Hydrochloride?
The molecular formula of Cefotiam Hexetil Hydrochloride is C27H39Cl2N9O7S3.
What is the molecular weight of Cefotiam Hexetil Hydrochloride?
The molecular weight of Cefotiam Hexetil Hydrochloride is 767.15 g/mol.
Where can I buy Cefotiam Hexetil Hydrochloride?
You can request a quote for Cefotiam Hexetil Hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cefotiam Hexetil Hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Cefotiam Hexetil Hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.