Naltrindole 5'-isothiocyanate
TL;DR: Naltrindole 5'-isothiocyanate (CAS 126876-64-0) is a chemical compound with molecular formula C27H25N3O3S and molecular weight 471.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,13S,21R)-22-(cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
Also Known As: Naltrindole 5'-isothiocyanate, (8R,8aR,14bS)-7-(Cyclopropylmethyl)-11-isothiocyanato-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(Cyclopropylmethyl)-11-isothiocyanato-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol
| Molecular Formula | C27H25N3O3S |
|---|---|
| Molecular Weight | 471.16 g/mol |
| LogP | 4.3069 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 471.16165 |
| Heavy Atoms | 34 |
| Complexity | 1455.0616 |
Chemical Identifiers
| CAS Number | 126876-64-0 |
|---|---|
| SMILES | C1CC1CN2CCC34[C@H]5C6=C(C[C@@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C=S |
Product Overview
Naltrindole 5'-isothiocyanate (CAS 126876-64-0), with molecular formula C27H25N3O3S and molecular weight 471.16 g/mol. IUPAC: (2R,13S,21R)-22-(cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.
Chemical Property Profile of Naltrindole 5'-isothiocyanate
Property Insights of Naltrindole 5'-isothiocyanate
The XLogP value of 4.3069 indicates that Naltrindole 5'-isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for Naltrindole 5'-isothiocyanate. Following Lipinski's Rule of Five, Naltrindole 5'-isothiocyanate has 3 hydrogen bond donor(s) and 6 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 Naltrindole 5'-isothiocyanate?
The CAS number of Naltrindole 5'-isothiocyanate is 126876-64-0.
What is the molecular formula of Naltrindole 5'-isothiocyanate?
The molecular formula of Naltrindole 5'-isothiocyanate is C27H25N3O3S.
What is the molecular weight of Naltrindole 5'-isothiocyanate?
The molecular weight of Naltrindole 5'-isothiocyanate is 471.16 g/mol.
Where can I buy Naltrindole 5'-isothiocyanate?
You can request a quote for Naltrindole 5'-isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Naltrindole 5'-isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for Naltrindole 5'-isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.