4-10-00-04045 (Beilstein Handbook Reference)
TL;DR: 4-10-00-04045 (Beilstein Handbook Reference) (CAS 49562-02-9) is a chemical compound with molecular formula C17H21NO4 and molecular weight 303.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,3,4-trimethoxy-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-5-yl)propanenitrile
Also Known As: 4-10-00-04045 (Beilstein Handbook Reference), 5-beta-Cyanopropyl-6-oxo-2,3,4-trimethoxybenzocycloheptane, 6,7,8,9-Tetrahydro-6-oxo-2,3,4-trimethoxy-5H-benzocycloheptene-5-propanenitrile, 5H-Benzocycloheptene-5-propanenitrile, 6,7,8,9-tetrahydro-6-oxo-2,3,4-trimethoxy-, 3-(2,3,4-trimethoxy-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-5-yl)propanenitrile
| Molecular Formula | C17H21NO4 |
|---|---|
| Molecular Weight | 303.15 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 303.14706 |
| Heavy Atoms | 22 |
| Complexity | 430.0 |
Chemical Identifiers
| CAS Number | 49562-02-9 |
|---|---|
| SMILES | COC1=C(C(=C2C(C(=O)CCCC2=C1)CCC#N)OC)OC |
| InChIKey | BMGISZRUMBTXKH-UHFFFAOYSA-N |
Product Overview
4-10-00-04045 (Beilstein Handbook Reference) (CAS 49562-02-9), with molecular formula C17H21NO4 and molecular weight 303.15 g/mol. IUPAC: 3-(2,3,4-trimethoxy-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-5-yl)propanenitrile.
Chemical Property Profile of 4-10-00-04045 (Beilstein Handbook Reference)
Property Insights of 4-10-00-04045 (Beilstein Handbook Reference)
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-10-00-04045 (Beilstein Handbook Reference). The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-10-00-04045 (Beilstein Handbook Reference). Following Lipinski's Rule of Five, 4-10-00-04045 (Beilstein Handbook Reference) has 0 hydrogen bond donor(s) and 5 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 4-10-00-04045 (Beilstein Handbook Reference)?
The CAS number of 4-10-00-04045 (Beilstein Handbook Reference) is 49562-02-9.
What is the molecular formula of 4-10-00-04045 (Beilstein Handbook Reference)?
The molecular formula of 4-10-00-04045 (Beilstein Handbook Reference) is C17H21NO4.
What is the molecular weight of 4-10-00-04045 (Beilstein Handbook Reference)?
The molecular weight of 4-10-00-04045 (Beilstein Handbook Reference) is 303.15 g/mol.
Where can I buy 4-10-00-04045 (Beilstein Handbook Reference)?
You can request a quote for 4-10-00-04045 (Beilstein Handbook Reference) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-10-00-04045 (Beilstein Handbook Reference)?
Yes, KEHONG BIO provides custom synthesis services for 4-10-00-04045 (Beilstein Handbook Reference) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.