1-Thiocoumarin, 4-butylamino-3-nitro-
TL;DR: 1-Thiocoumarin, 4-butylamino-3-nitro- (CAS 59647-29-9) is a chemical compound with molecular formula C13H14N2O3S and molecular weight 278.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(butylamino)-3-nitrothiochromen-2-one
Also Known As: 1-Thiocoumarin, 4-butylamino-3-nitro-, 4-Butylamino-3-nitro-1-thiocoumarin, 4-(butylamino)-3-nitrothiochromen-2-one, 3-Nitro-4-n-butylamino-thiocumarin, 4-(butylamino)-3-nitrobenzo[e]thiin-2-one
| Molecular Formula | C13H14N2O3S |
|---|---|
| Molecular Weight | 278.07 g/mol |
| LogP | 3.3817 |
| Topological Polar Surface Area | 72.24 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 278.0725 |
| Heavy Atoms | 19 |
| Complexity | 666.4762 |
Chemical Identifiers
| CAS Number | 59647-29-9 |
|---|---|
| SMILES | CCCCNC1=C(C(=O)SC2=CC=CC=C21)[N+](=O)[O-] |
Product Overview
1-Thiocoumarin, 4-butylamino-3-nitro- (CAS 59647-29-9), with molecular formula C13H14N2O3S and molecular weight 278.07 g/mol. IUPAC: 4-(butylamino)-3-nitrothiochromen-2-one.
Chemical Property Profile of 1-Thiocoumarin, 4-butylamino-3-nitro-
Property Insights of 1-Thiocoumarin, 4-butylamino-3-nitro-
The XLogP value of 3.3817 indicates that 1-Thiocoumarin, 4-butylamino-3-nitro- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Thiocoumarin, 4-butylamino-3-nitro-. Following Lipinski's Rule of Five, 1-Thiocoumarin, 4-butylamino-3-nitro- has 1 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 1-Thiocoumarin, 4-butylamino-3-nitro-?
The CAS number of 1-Thiocoumarin, 4-butylamino-3-nitro- is 59647-29-9.
What is the molecular formula of 1-Thiocoumarin, 4-butylamino-3-nitro-?
The molecular formula of 1-Thiocoumarin, 4-butylamino-3-nitro- is C13H14N2O3S.
What is the molecular weight of 1-Thiocoumarin, 4-butylamino-3-nitro-?
The molecular weight of 1-Thiocoumarin, 4-butylamino-3-nitro- is 278.07 g/mol.
Where can I buy 1-Thiocoumarin, 4-butylamino-3-nitro-?
You can request a quote for 1-Thiocoumarin, 4-butylamino-3-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Thiocoumarin, 4-butylamino-3-nitro-?
Yes, KEHONG BIO provides custom synthesis services for 1-Thiocoumarin, 4-butylamino-3-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.