RefChem:381079
TL;DR: RefChem:381079 (CAS 64036-51-7) is a chemical compound with molecular formula C27H30ClNO10 and molecular weight 563.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(2'-chlorospiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)methyl]pyrrolidine;2-hydroxypropane-1,2,3-tricarboxylic acid
Also Known As: 5-Isopropyl-di-benzoylmethane, KST-1B7041, 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione, 1-[(2-chloro-6h-spiro[dibenzo[b,e]oxepine-11,2'-[1,3]dioxolan]-4'-yl)methyl]pyrrolidine 2-hydroxypropane-1,2,3-tricarboxylate(1:1), Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-2-chloro-4'-(1-pyrrolidinyl)methyl-, citrate
| Molecular Formula | C27H30ClNO10 |
|---|---|
| Molecular Weight | 563.16 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 163.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 563.1558 |
| Heavy Atoms | 39 |
| Complexity | 727.0 |
Chemical Identifiers
| CAS Number | 64036-51-7 |
|---|---|
| SMILES | C1CCN(C1)CC2COC3(O2)C4=CC=CC=C4COC5=C3C=C(C=C5)Cl.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| InChIKey | FWBLDSCGNJYTGO-UHFFFAOYSA-N |
Product Overview
RefChem:381079 (CAS 64036-51-7), with molecular formula C27H30ClNO10 and molecular weight 563.16 g/mol. IUPAC: 1-[(2'-chlorospiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)methyl]pyrrolidine;2-hydroxypropane-1,2,3-tricarboxylic acid.
Chemical Property Profile of RefChem:381079
Property Insights of RefChem:381079
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:381079. The TPSA of 163.0 Ų indicates high polarity, suggesting RefChem:381079 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:381079 has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:381079?
The CAS number of RefChem:381079 is 64036-51-7.
What is the molecular formula of RefChem:381079?
The molecular formula of RefChem:381079 is C27H30ClNO10.
What is the molecular weight of RefChem:381079?
The molecular weight of RefChem:381079 is 563.16 g/mol.
Where can I buy RefChem:381079?
You can request a quote for RefChem:381079 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:381079?
Yes, KEHONG BIO provides custom synthesis services for RefChem:381079 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.