百里香酚酞单磷酸酯
TL;DR: 百里香酚酞单磷酸酯 (CAS 17016-43-2) is a chemical compound with molecular formula C28H31O7P and molecular weight 510.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
百里香酚酞单磷酸酯
[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
Also Known As: Thymolphthalein monophosphate, 1(3h)-isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate, Phenolphthalein, 5',5''-diisopropyl-2',2''-dimethyl-, mono(dihydrogen phosphate), 1(3H)-Isobenzofuranone, 3-(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-3-(2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl)-
| Molecular Formula | C28H31O7P |
|---|---|
| Molecular Weight | 510.18 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 510.18073 |
| Heavy Atoms | 36 |
| Complexity | 840.0 |
Chemical Identifiers
| CAS Number | 17016-43-2 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O |
| InChIKey | JWBPMLSZYOGYFD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
百里香酚酞单磷酸酯 (CAS 17016-43-2), with molecular formula C28H31O7P and molecular weight 510.18 g/mol. IUPAC: [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate.
Chemical Property Profile of 百里香酚酞单磷酸酯
Property Insights of 百里香酚酞单磷酸酯
The XLogP value of 5.5 indicates that 百里香酚酞单磷酸酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 百里香酚酞单磷酸酯. Following Lipinski's Rule of Five, 百里香酚酞单磷酸酯 has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 百里香酚酞单磷酸酯?
The CAS number of 百里香酚酞单磷酸酯 is 17016-43-2.
What is the molecular formula of 百里香酚酞单磷酸酯?
The molecular formula of 百里香酚酞单磷酸酯 is C28H31O7P.
What is the molecular weight of 百里香酚酞单磷酸酯?
The molecular weight of 百里香酚酞单磷酸酯 is 510.18 g/mol.
Where can I buy 百里香酚酞单磷酸酯?
You can request a quote for 百里香酚酞单磷酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 百里香酚酞单磷酸酯?
Yes, KEHONG BIO provides custom synthesis services for 百里香酚酞单磷酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.