3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile
TL;DR: 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile (CAS 76140-89-1) is a chemical compound with molecular formula C10H11N3O and molecular weight 189.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
Also Known As: 3-Oxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile, 3,5,6,7,8,9-Hexahydro-3-oxopyrimido[1,6-a]azepine-4-carbonitrile, AH-262/34343010, 3-oxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile, 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile
| Molecular Formula | C10H11N3O |
|---|---|
| Molecular Weight | 189.09 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 56.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 189.09021 |
| Heavy Atoms | 14 |
| Complexity | 372.0 |
Chemical Identifiers
| CAS Number | 76140-89-1 |
|---|---|
| SMILES | C1CCC2=C(C(=O)N=CN2CC1)C#N |
| InChIKey | XCJKTGYEPNEQGU-UHFFFAOYSA-N |
Product Overview
3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile (CAS 76140-89-1), with molecular formula C10H11N3O and molecular weight 189.09 g/mol. IUPAC: 3-oxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile.
Chemical Property Profile of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile
Property Insights of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile. With a topological polar surface area (TPSA) of 56.5 Ų, 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile has 0 hydrogen bond donor(s) and 2 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 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile?
The CAS number of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile is 76140-89-1.
What is the molecular formula of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile?
The molecular formula of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile is C10H11N3O.
What is the molecular weight of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile?
The molecular weight of 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile is 189.09 g/mol.
Where can I buy 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile?
You can request a quote for 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,5,6,7,8,9-Hexahydro-3-oxopyrimido(1,6-a)azepine-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.