ChemDiv1_026837
TL;DR: ChemDiv1_026837 (CAS 5687-33-2) is a chemical compound with molecular formula C14H17N3O and molecular weight 243.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanenitrile
Also Known As: ChemDiv1_026837, 1,5-Methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-propanenitrile, 1,5,6,8-tetrahydro-8-oxo-, (1R)-, 3-((1R,5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)propanenitrile, 3-[(1R,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]propanenitrile
| Molecular Formula | C14H17N3O |
|---|---|
| Molecular Weight | 243.14 g/mol |
| LogP | 1.18108 |
| Topological Polar Surface Area | 49.03 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 243.13716 |
| Heavy Atoms | 18 |
| Complexity | 542.70544 |
Chemical Identifiers
| CAS Number | 5687-33-2 |
|---|---|
| SMILES | C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)CCC#N |
Product Overview
ChemDiv1_026837 (CAS 5687-33-2), with molecular formula C14H17N3O and molecular weight 243.14 g/mol. IUPAC: 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanenitrile.
Chemical Property Profile of ChemDiv1_026837
Property Insights of ChemDiv1_026837
The XLogP value of 1.18108 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_026837. With a topological polar surface area (TPSA) of 49.03 Ų, ChemDiv1_026837 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv1_026837 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 ChemDiv1_026837?
The CAS number of ChemDiv1_026837 is 5687-33-2.
What is the molecular formula of ChemDiv1_026837?
The molecular formula of ChemDiv1_026837 is C14H17N3O.
What is the molecular weight of ChemDiv1_026837?
The molecular weight of ChemDiv1_026837 is 243.14 g/mol.
Where can I buy ChemDiv1_026837?
You can request a quote for ChemDiv1_026837 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_026837?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_026837 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.