N-(4-Nitrophenyl)valienamine
TL;DR: N-(4-Nitrophenyl)valienamine (CAS 98449-05-9) is a chemical compound with molecular formula C13H14N2O6 and molecular weight 294.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohex-3-en-1-one
Also Known As: N-(4-Nitrophenyl)valienamine, KST-1A9231, (2r,5s,6s)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohex-3-en-1-one, (2R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohex-3-en-1-one, 2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohex-3-en-1-one
| Molecular Formula | C13H14N2O6 |
|---|---|
| Molecular Weight | 294.09 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 294.08517 |
| Heavy Atoms | 21 |
| Complexity | 438.0 |
Chemical Identifiers
| CAS Number | 98449-05-9 |
|---|---|
| SMILES | C1=CC(=CC=C1N[C@H]2C=C([C@H](C(=O)[C@H]2O)O)CO)[N+](=O)[O-] |
| InChIKey | MSMFDSDKVJHLJB-TUAOUCFPSA-N |
Product Overview
N-(4-Nitrophenyl)valienamine (CAS 98449-05-9), with molecular formula C13H14N2O6 and molecular weight 294.09 g/mol. IUPAC: (2R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-(4-nitroanilino)cyclohex-3-en-1-one.
Chemical Property Profile of N-(4-Nitrophenyl)valienamine
Property Insights of N-(4-Nitrophenyl)valienamine
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(4-Nitrophenyl)valienamine. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(4-Nitrophenyl)valienamine. Following Lipinski's Rule of Five, N-(4-Nitrophenyl)valienamine has 4 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 N-(4-Nitrophenyl)valienamine?
The CAS number of N-(4-Nitrophenyl)valienamine is 98449-05-9.
What is the molecular formula of N-(4-Nitrophenyl)valienamine?
The molecular formula of N-(4-Nitrophenyl)valienamine is C13H14N2O6.
What is the molecular weight of N-(4-Nitrophenyl)valienamine?
The molecular weight of N-(4-Nitrophenyl)valienamine is 294.09 g/mol.
Where can I buy N-(4-Nitrophenyl)valienamine?
You can request a quote for N-(4-Nitrophenyl)valienamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(4-Nitrophenyl)valienamine?
Yes, KEHONG BIO provides custom synthesis services for N-(4-Nitrophenyl)valienamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.