RefChem:381083
TL;DR: RefChem:381083 (CAS 64036-54-0) is a chemical compound with molecular formula C26H31NO11 and molecular weight 533.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxypropane-1,2,3-tricarboxylic acid;1-(2'-methoxyspiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)-N,N-dimethylmethanamine
Also Known As: KST-1B7042, 1-(3-sulfanylpropanoyl)-l-proline, 1-(2-methoxy-6h-spiro[dibenzo[b,e]oxepine-11,2'-[1,3]dioxolan]-4'-yl)-n,n-dimethylmethanamine 2-hydroxypropane-1,2,3-tricarboxylate(1:1), Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(dimethylamino)methyl-2-methoxy-, citrate, 2-Hydroxypropane-1,2,3-tricarboxylic acid--1-(2-methoxy-6H-spiro[dibenzo[b,e]oxepine-11,2'-[1,3]dioxolan]-4'-yl)-N,N-dimethylmethanamine (1/1)
| Molecular Formula | C26H31NO11 |
|---|---|
| Molecular Weight | 533.19 g/mol |
| LogP | 1.52 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 533.1897 |
| Heavy Atoms | 38 |
| Complexity | 686.0 |
Chemical Identifiers
| CAS Number | 64036-54-0 |
|---|---|
| SMILES | CN(C)CC1COC2(O1)C3=CC=CC=C3COC4=C2C=C(C=C4)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
| InChIKey | IBCWSCSWYMNIQN-UHFFFAOYSA-N |
Product Overview
RefChem:381083 (CAS 64036-54-0), with molecular formula C26H31NO11 and molecular weight 533.19 g/mol. IUPAC: 2-hydroxypropane-1,2,3-tricarboxylic acid;1-(2'-methoxyspiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-yl)-N,N-dimethylmethanamine.
Chemical Property Profile of RefChem:381083
Property Insights of RefChem:381083
The XLogP value of 1.52 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:381083. The TPSA of 172.0 Ų indicates high polarity, suggesting RefChem:381083 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:381083 has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:381083?
The CAS number of RefChem:381083 is 64036-54-0.
What is the molecular formula of RefChem:381083?
The molecular formula of RefChem:381083 is C26H31NO11.
What is the molecular weight of RefChem:381083?
The molecular weight of RefChem:381083 is 533.19 g/mol.
Where can I buy RefChem:381083?
You can request a quote for RefChem:381083 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:381083?
Yes, KEHONG BIO provides custom synthesis services for RefChem:381083 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.