A3111/0131813
TL;DR: A3111/0131813 (CAS 1005040-36-7) is a chemical compound with molecular formula C21H20N4O4 and molecular weight 392.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
Also Known As: A3111/0131813, 2-(2,3-dimethoxyphenyl)-10-iminotetrahydro-8a,4-(epoxymethano)chromene-3,3,4(2H,4aH)-tricarbonitrile, 2-(2,3-dimethoxyphenyl)-10-iminohexahydro-8a,4-(epoxymethano)chromene-3,3,4(2H)-tricarbonitrile
| Molecular Formula | C21H20N4O4 |
|---|---|
| Molecular Weight | 392.15 g/mol |
| LogP | 3.21261 |
| Topological Polar Surface Area | 132.14 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 392.14847 |
| Heavy Atoms | 29 |
| Complexity | 989.4042 |
Chemical Identifiers
| CAS Number | 1005040-36-7 |
|---|---|
| SMILES | COC1=CC=CC(=C1OC)C2C(C3(C4CCCCC4(O2)OC3=N)C#N)(C#N)C#N |
Product Overview
A3111/0131813 (CAS 1005040-36-7), with molecular formula C21H20N4O4 and molecular weight 392.15 g/mol. IUPAC: 9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
Chemical Property Profile of A3111/0131813
Property Insights of A3111/0131813
The XLogP value of 3.21261 indicates that A3111/0131813 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 132.14 Ų falls within the moderate polarity range, balancing permeability and solubility for A3111/0131813. Following Lipinski's Rule of Five, A3111/0131813 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A3111/0131813?
The CAS number of A3111/0131813 is 1005040-36-7.
What is the molecular formula of A3111/0131813?
The molecular formula of A3111/0131813 is C21H20N4O4.
What is the molecular weight of A3111/0131813?
The molecular weight of A3111/0131813 is 392.15 g/mol.
Where can I buy A3111/0131813?
You can request a quote for A3111/0131813 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3111/0131813?
Yes, KEHONG BIO provides custom synthesis services for A3111/0131813 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.