Almitrine-raubasine
TL;DR: Almitrine-raubasine (CAS 76997-30-3) is a chemical compound with molecular formula C47H53F2N9O3 and molecular weight 829.42 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Also Known As: almitrine-raubasine, Duxil, Almitrine - raubasine, Almitrine mixture with raubasine, SE 5023
| Molecular Formula | C47H53F2N9O3 |
|---|---|
| Molecular Weight | 829.42 g/mol |
| LogP | 7.436 |
| Topological Polar Surface Area | 123.77 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 829.42395 |
| Heavy Atoms | 61 |
| Complexity | 2285.9282 |
Chemical Identifiers
| CAS Number | 76997-30-3 |
|---|---|
| SMILES | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C |
Product Overview
Almitrine-raubasine (CAS 76997-30-3), with molecular formula C47H53F2N9O3 and molecular weight 829.42 g/mol. IUPAC: 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate.
Chemical Property Profile of Almitrine-raubasine
Property Insights of Almitrine-raubasine
The XLogP value of 7.436 indicates that Almitrine-raubasine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.77 Ų falls within the moderate polarity range, balancing permeability and solubility for Almitrine-raubasine. Following Lipinski's Rule of Five, Almitrine-raubasine has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Almitrine-raubasine?
The CAS number of Almitrine-raubasine is 76997-30-3.
What is the molecular formula of Almitrine-raubasine?
The molecular formula of Almitrine-raubasine is C47H53F2N9O3.
What is the molecular weight of Almitrine-raubasine?
The molecular weight of Almitrine-raubasine is 829.42 g/mol.
Where can I buy Almitrine-raubasine?
You can request a quote for Almitrine-raubasine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Almitrine-raubasine?
Yes, KEHONG BIO provides custom synthesis services for Almitrine-raubasine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.