4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin
TL;DR: 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin (CAS 127882-79-5) is a chemical compound with molecular formula C27H27ClN2O7 and molecular weight 526.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S,5aS,8aR,9R)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrochloride
Also Known As: 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin, 9-((4-Aminophenyl)amino)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one monohydrochloride, (5R-(5alpha,5abeta,8aalpha,9beta))-, (5R,5aR,8aS,9S)-9-(4-Aminoanilino)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one--hydrogen chloride (1/1), (5S,5aS,8aR,9R)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, (5S,5aS,8aR,9R)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride
| Molecular Formula | C27H27ClN2O7 |
|---|---|
| Molecular Weight | 526.15 g/mol |
| LogP | 4.23 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 526.1507 |
| Heavy Atoms | 37 |
| Complexity | 778.0 |
Chemical Identifiers
| CAS Number | 127882-79-5 |
|---|---|
| SMILES | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)N.Cl |
| InChIKey | UCWYAMAHWNCEOU-TUHIZALYSA-N |
Product Overview
4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin (CAS 127882-79-5), with molecular formula C27H27ClN2O7 and molecular weight 526.15 g/mol. IUPAC: (5S,5aS,8aR,9R)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrochloride.
Chemical Property Profile of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin
Property Insights of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin
The XLogP value of 4.23 indicates that 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin. Following Lipinski's Rule of Five, 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin?
The CAS number of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin is 127882-79-5.
What is the molecular formula of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin?
The molecular formula of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin is C27H27ClN2O7.
What is the molecular weight of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin?
The molecular weight of 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin is 526.15 g/mol.
Where can I buy 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin?
You can request a quote for 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin?
Yes, KEHONG BIO provides custom synthesis services for 4'-demethyl-4-p-nitroaniline-4-desoxypodophyllotoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.