甲基百里酚蓝游离酸
TL;DR: 甲基百里酚蓝游离酸 (CAS 3778-22-1) is a chemical compound with molecular formula C37H44N2O13S and molecular weight 756.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲基百里酚蓝游离酸
2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
Also Known As: Methylthymol blue, Thymolphthalexon S, Methylthymol Blue free acid, Thymolphthalexons, Methylthymol Blue [MI]
| Molecular Formula | C37H44N2O13S |
|---|---|
| Molecular Weight | 756.26 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 248.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Exact Mass | 756.2564 |
| Heavy Atoms | 53 |
| Complexity | 1330.0 |
Chemical Identifiers
| CAS Number | 3778-22-1 |
|---|---|
| SMILES | CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C |
| InChIKey | KIHCHVIVBXSLBU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
甲基百里酚蓝游离酸 (CAS 3778-22-1), with molecular formula C37H44N2O13S and molecular weight 756.26 g/mol. IUPAC: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid.
Chemical Property Profile of 甲基百里酚蓝游离酸
Property Insights of 甲基百里酚蓝游离酸
The XLogP value of -0.3 indicates that 甲基百里酚蓝游离酸 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 248.0 Ų indicates high polarity, suggesting 甲基百里酚蓝游离酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 甲基百里酚蓝游离酸 has 6 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 甲基百里酚蓝游离酸?
The CAS number of 甲基百里酚蓝游离酸 is 3778-22-1.
What is the molecular formula of 甲基百里酚蓝游离酸?
The molecular formula of 甲基百里酚蓝游离酸 is C37H44N2O13S.
What is the molecular weight of 甲基百里酚蓝游离酸?
The molecular weight of 甲基百里酚蓝游离酸 is 756.26 g/mol.
Where can I buy 甲基百里酚蓝游离酸?
You can request a quote for 甲基百里酚蓝游离酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲基百里酚蓝游离酸?
Yes, KEHONG BIO provides custom synthesis services for 甲基百里酚蓝游离酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.