1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid
TL;DR: 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid (CAS 118447-96-4) is a chemical compound with molecular formula C8H10N2O6P2S and molecular weight 323.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1,3-benzothiazol-2-ylamino)-phosphonomethyl]phosphonic acid
Also Known As: KST-1A0795, ethyl o-bromophenyl-2,2-difluoroacetate, [(1,3-benzothiazol-2-ylamino)-phosphonomethyl]phosphonic acid, [(1,3-benzothiazol-2-ylamino)methanediyl]bis(phosphonic acid), 1-(benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid
| Molecular Formula | C8H10N2O6P2S |
|---|---|
| Molecular Weight | 323.97 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 168.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 323.97348 |
| Heavy Atoms | 19 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 118447-96-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=C(S2)NC(P(=O)(O)O)P(=O)(O)O |
| InChIKey | WDRFJYZCRXWXDE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid (CAS 118447-96-4), with molecular formula C8H10N2O6P2S and molecular weight 323.97 g/mol. IUPAC: [(1,3-benzothiazol-2-ylamino)-phosphonomethyl]phosphonic acid.
Chemical Property Profile of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid
Property Insights of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid
The XLogP value of -0.7 indicates that 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 168.0 Ų indicates high polarity, suggesting 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid has 5 hydrogen bond donor(s) and 9 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-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid?
The CAS number of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid is 118447-96-4.
What is the molecular formula of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid?
The molecular formula of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid is C8H10N2O6P2S.
What is the molecular weight of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid?
The molecular weight of 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid is 323.97 g/mol.
Where can I buy 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid?
You can request a quote for 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid?
Yes, KEHONG BIO provides custom synthesis services for 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.