Ro 31-2201
TL;DR: Ro 31-2201 (CAS 88851-65-4) is a chemical compound with molecular formula C20H25N3O6 and molecular weight 403.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4S,7S)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
Also Known As: Ro 31-2201, Ro-31-2201, 6H-Pyridazino(1,2-a)(1,2)diazepine-1-carboxylic acid, 9-((1-carboxy-3-phenylpropyl)amino)octahydro-6,10-dioxo-, (1S-(1alpha,9alpha(R*)))-, (4S,7S)-7-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid, (5S,8S)-5-[[(1S)-1-CARBOXY-3-PHENYL-PROPYL]AMINO]-2,6-DIOXO-1,7-DIAZABICYCLO[5.4.0] UNDECANE-8-CARBOXYLIC ACID
| Molecular Formula | C20H25N3O6 |
|---|---|
| Molecular Weight | 403.17 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 127.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 403.17435 |
| Heavy Atoms | 29 |
| Complexity | 648.0 |
Chemical Identifiers
| CAS Number | 88851-65-4 |
|---|---|
| SMILES | C1C[C@H](N2C(=O)[C@H](CCC(=O)N2C1)N[C@@H](CCC3=CC=CC=C3)C(=O)O)C(=O)O |
| InChIKey | FMJAOLLMTCVYNI-JYJNAYRXSA-N |
Product Overview
Ro 31-2201 (CAS 88851-65-4), with molecular formula C20H25N3O6 and molecular weight 403.17 g/mol. IUPAC: (4S,7S)-7-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid.
Chemical Property Profile of Ro 31-2201
Property Insights of Ro 31-2201
The XLogP value of -1.1 indicates that Ro 31-2201 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ro 31-2201. Following Lipinski's Rule of Five, Ro 31-2201 has 3 hydrogen bond donor(s) and 7 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 Ro 31-2201?
The CAS number of Ro 31-2201 is 88851-65-4.
What is the molecular formula of Ro 31-2201?
The molecular formula of Ro 31-2201 is C20H25N3O6.
What is the molecular weight of Ro 31-2201?
The molecular weight of Ro 31-2201 is 403.17 g/mol.
Where can I buy Ro 31-2201?
You can request a quote for Ro 31-2201 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ro 31-2201?
Yes, KEHONG BIO provides custom synthesis services for Ro 31-2201 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.