2-Isothiocyanato-1,3,2-benzodioxaborole
TL;DR: 2-Isothiocyanato-1,3,2-benzodioxaborole (CAS 3487-75-0) is a chemical compound with molecular formula C7H4BNO2S and molecular weight 177.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isothiocyanato-1,3,2-benzodioxaborole
Also Known As: 2-isothiocyanato-1,3,2-benzodioxaborole, 2-isothiocyanatobenzo[d][1,3,2]dioxaborole, 8-isothiocyanato-7,9-dioxa-8-borabicyclo[4.3.0]nona-1,3,5-triene, InChI=1/C7H4BNO2S/c12-5-9-8-10-6-3-1-2-4-7(6)11-8/h1-4
| Molecular Formula | C7H4BNO2S |
|---|---|
| Molecular Weight | 177.01 g/mol |
| LogP | 1.5455 |
| Topological Polar Surface Area | 30.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.00558 |
| Heavy Atoms | 12 |
| Complexity | 326.01456 |
Chemical Identifiers
| CAS Number | 3487-75-0 |
|---|---|
| SMILES | B1(OC2=CC=CC=C2O1)N=C=S |
Product Overview
2-Isothiocyanato-1,3,2-benzodioxaborole (CAS 3487-75-0), with molecular formula C7H4BNO2S and molecular weight 177.01 g/mol. IUPAC: 2-isothiocyanato-1,3,2-benzodioxaborole.
Chemical Property Profile of 2-Isothiocyanato-1,3,2-benzodioxaborole
Property Insights of 2-Isothiocyanato-1,3,2-benzodioxaborole
The XLogP value of 1.5455 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isothiocyanato-1,3,2-benzodioxaborole. With a topological polar surface area (TPSA) of 30.82 Ų, 2-Isothiocyanato-1,3,2-benzodioxaborole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Isothiocyanato-1,3,2-benzodioxaborole has 0 hydrogen bond donor(s) and 4 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 2-Isothiocyanato-1,3,2-benzodioxaborole?
The CAS number of 2-Isothiocyanato-1,3,2-benzodioxaborole is 3487-75-0.
What is the molecular formula of 2-Isothiocyanato-1,3,2-benzodioxaborole?
The molecular formula of 2-Isothiocyanato-1,3,2-benzodioxaborole is C7H4BNO2S.
What is the molecular weight of 2-Isothiocyanato-1,3,2-benzodioxaborole?
The molecular weight of 2-Isothiocyanato-1,3,2-benzodioxaborole is 177.01 g/mol.
Where can I buy 2-Isothiocyanato-1,3,2-benzodioxaborole?
You can request a quote for 2-Isothiocyanato-1,3,2-benzodioxaborole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isothiocyanato-1,3,2-benzodioxaborole?
Yes, KEHONG BIO provides custom synthesis services for 2-Isothiocyanato-1,3,2-benzodioxaborole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.