7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin
TL;DR: 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin (CAS 113251-07-3) is a chemical compound with molecular formula C13H14ClN3O3S and molecular weight 327.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(7-amino-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
Also Known As: Acitic, Isocoumarin, 7b, 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin, 3-(7-amino-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate, 3-((7-Amino-4-chloro-1-oxo-1H-2-benzopyran-3-yl)oxy)propyl carbamimidothioate
| Molecular Formula | C13H14ClN3O3S |
|---|---|
| Molecular Weight | 327.04 g/mol |
| LogP | 2.42417 |
| Topological Polar Surface Area | 115.33 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 327.04443 |
| Heavy Atoms | 21 |
| Complexity | 732.4086 |
Chemical Identifiers
| CAS Number | 113251-07-3 |
|---|---|
| SMILES | C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCCSC(=N)N |
Product Overview
7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin (CAS 113251-07-3), with molecular formula C13H14ClN3O3S and molecular weight 327.04 g/mol. IUPAC: 3-(7-amino-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate.
Chemical Property Profile of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin
Property Insights of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin
The XLogP value of 2.42417 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin. The TPSA of 115.33 Ų falls within the moderate polarity range, balancing permeability and solubility for 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin. Following Lipinski's Rule of Five, 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin has 3 hydrogen bond donor(s) and 6 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 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin?
The CAS number of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin is 113251-07-3.
What is the molecular formula of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin?
The molecular formula of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin is C13H14ClN3O3S.
What is the molecular weight of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin?
The molecular weight of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin is 327.04 g/mol.
Where can I buy 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin?
You can request a quote for 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.