benzoisoxazol-3-ylmethanol
TL;DR: benzoisoxazol-3-ylmethanol (CAS 181145-48-2) is a chemical compound with molecular formula C22H27N5O7S and molecular weight 505.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;(E)-2,5-dimethyl-4,4-dioxo-N-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-c][2,1]benzothiazepin-10-imine
Also Known As: benzoisoxazol-3-ylmethanol, 2H-Pyrazolo(3,4-c)(2,1)benzothiazepin-4(9H)-one, 2,9-dimethyl-, O-(2-(1-pyrrolidinyl)ethyl)oxime, 10,10-dioxide, (Z)-2-butenedioate (1:1), (E)-But-2-enedioic acid;(E)-2,5-dimethyl-4,4-dioxo-N-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-c][2,1]benzothiazepin-10-imine, (E)-but-2-enedioic acid,(E)-2,5-dimethyl-4,4-dioxo-N-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-c][2,1]benzothiazepin-10-imine, RefChem:1065301
| Molecular Formula | C22H27N5O7S |
|---|---|
| Molecular Weight | 505.16 g/mol |
| LogP | 1.1352 |
| Topological Polar Surface Area | 154.63 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 505.16312 |
| Heavy Atoms | 35 |
| Complexity | 1230.6359 |
Chemical Identifiers
| CAS Number | 181145-48-2 |
|---|---|
| SMILES | CN1C=C2/C(=N/OCCN3CCCC3)/C4=CC=CC=C4N(S(=O)(=O)C2=N1)C.C(=C/C(=O)O)\C(=O)O |
Product Overview
benzoisoxazol-3-ylmethanol (CAS 181145-48-2), with molecular formula C22H27N5O7S and molecular weight 505.16 g/mol. IUPAC: (E)-but-2-enedioic acid;(E)-2,5-dimethyl-4,4-dioxo-N-(2-pyrrolidin-1-ylethoxy)pyrazolo[3,4-c][2,1]benzothiazepin-10-imine.
Chemical Property Profile of benzoisoxazol-3-ylmethanol
Property Insights of benzoisoxazol-3-ylmethanol
The XLogP value of 1.1352 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzoisoxazol-3-ylmethanol. The TPSA of 154.63 Ų indicates high polarity, suggesting benzoisoxazol-3-ylmethanol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, benzoisoxazol-3-ylmethanol has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of benzoisoxazol-3-ylmethanol?
The CAS number of benzoisoxazol-3-ylmethanol is 181145-48-2.
What is the molecular formula of benzoisoxazol-3-ylmethanol?
The molecular formula of benzoisoxazol-3-ylmethanol is C22H27N5O7S.
What is the molecular weight of benzoisoxazol-3-ylmethanol?
The molecular weight of benzoisoxazol-3-ylmethanol is 505.16 g/mol.
Where can I buy benzoisoxazol-3-ylmethanol?
You can request a quote for benzoisoxazol-3-ylmethanol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzoisoxazol-3-ylmethanol?
Yes, KEHONG BIO provides custom synthesis services for benzoisoxazol-3-ylmethanol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.