1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone
TL;DR: 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone (CAS 79381-09-2) is a chemical compound with molecular formula C13H16O3 and molecular weight 220.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
Also Known As: 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone, J1.398.847A, 1,4-Dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one, 1,4-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one, 1,4-Dimethoxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-5-one
| Molecular Formula | C13H16O3 |
|---|---|
| Molecular Weight | 220.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 220.10994 |
| Heavy Atoms | 16 |
| Complexity | 252.0 |
Chemical Identifiers
| CAS Number | 79381-09-2 |
|---|---|
| SMILES | COC1=C2CCCCC(=O)C2=C(C=C1)OC |
| InChIKey | NWPFWBZSTHWIQZ-UHFFFAOYSA-N |
Product Overview
1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone (CAS 79381-09-2), with molecular formula C13H16O3 and molecular weight 220.11 g/mol. IUPAC: 1,4-dimethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
Chemical Property Profile of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone
Property Insights of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone. With a topological polar surface area (TPSA) of 35.5 Ų, 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone has 0 hydrogen bond donor(s) and 3 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 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone?
The CAS number of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone is 79381-09-2.
What is the molecular formula of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone?
The molecular formula of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone is C13H16O3.
What is the molecular weight of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone?
The molecular weight of 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone is 220.11 g/mol.
Where can I buy 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone?
You can request a quote for 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone?
Yes, KEHONG BIO provides custom synthesis services for 1,4-Dimethoxy-6,7,8,9-tetrahydro-5-benzocycloheptenone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.