Thaxtomine B
TL;DR: Thaxtomine B (CAS 122380-19-2) is a chemical compound with molecular formula C22H22N4O5 and molecular weight 422.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,6S)-3-benzyl-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
Also Known As: Thaxtomin B, Thaxtomine B, (3R,6S)-3-benzyl-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione, (3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione, 3-benzyl-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
| Molecular Formula | C22H22N4O5 |
|---|---|
| Molecular Weight | 422.16 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 122.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 422.15903 |
| Heavy Atoms | 31 |
| Complexity | 721.0 |
Chemical Identifiers
| CAS Number | 122380-19-2 |
|---|---|
| SMILES | CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC=CC=C2)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-] |
| InChIKey | PCCPGPMTZJOQFC-PGRDOPGGSA-N |
Product Overview
Thaxtomine B (CAS 122380-19-2), with molecular formula C22H22N4O5 and molecular weight 422.16 g/mol. IUPAC: (3R,6S)-3-benzyl-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione.
Chemical Property Profile of Thaxtomine B
Property Insights of Thaxtomine B
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thaxtomine B. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thaxtomine B. Following Lipinski's Rule of Five, Thaxtomine B has 2 hydrogen bond donor(s) and 5 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 Thaxtomine B?
The CAS number of Thaxtomine B is 122380-19-2.
What is the molecular formula of Thaxtomine B?
The molecular formula of Thaxtomine B is C22H22N4O5.
What is the molecular weight of Thaxtomine B?
The molecular weight of Thaxtomine B is 422.16 g/mol.
Where can I buy Thaxtomine B?
You can request a quote for Thaxtomine B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thaxtomine B?
Yes, KEHONG BIO provides custom synthesis services for Thaxtomine B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.