3,4-dihydro-1,3,4-benzotriazepin-5-one
TL;DR: 3,4-dihydro-1,3,4-benzotriazepin-5-one (CAS 57711-25-8) is a chemical compound with molecular formula C8H7N3O and molecular weight 161.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-dihydro-1,3,4-benzotriazepin-5-one
Also Known As: 3,4-dihydro-1,3,4-benzotriazepin-5-one, 1,4-dihydro-1,3,4-benzotriazepin-5-one, 1,4-Dihydrobenzo[e][1,2,4]triazepin-5-one, 3,4-Dihydro-5H-1,3,4-benzotriazepin-5-one, 1,4-Dihydro-5H-1,3,4-benzotriazepin-5-one
| Molecular Formula | C8H7N3O |
|---|---|
| Molecular Weight | 161.06 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 53.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 161.05891 |
| Heavy Atoms | 12 |
| Complexity | 214.0 |
Chemical Identifiers
| CAS Number | 57711-25-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)NNC=N2 |
| InChIKey | IBGDNKGFQNPQDK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-dihydro-1,3,4-benzotriazepin-5-one (CAS 57711-25-8), with molecular formula C8H7N3O and molecular weight 161.06 g/mol. IUPAC: 3,4-dihydro-1,3,4-benzotriazepin-5-one.
Chemical Property Profile of 3,4-dihydro-1,3,4-benzotriazepin-5-one
Property Insights of 3,4-dihydro-1,3,4-benzotriazepin-5-one
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-dihydro-1,3,4-benzotriazepin-5-one. With a topological polar surface area (TPSA) of 53.5 Ų, 3,4-dihydro-1,3,4-benzotriazepin-5-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-dihydro-1,3,4-benzotriazepin-5-one has 2 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 3,4-dihydro-1,3,4-benzotriazepin-5-one?
The CAS number of 3,4-dihydro-1,3,4-benzotriazepin-5-one is 57711-25-8.
What is the molecular formula of 3,4-dihydro-1,3,4-benzotriazepin-5-one?
The molecular formula of 3,4-dihydro-1,3,4-benzotriazepin-5-one is C8H7N3O.
What is the molecular weight of 3,4-dihydro-1,3,4-benzotriazepin-5-one?
The molecular weight of 3,4-dihydro-1,3,4-benzotriazepin-5-one is 161.06 g/mol.
Where can I buy 3,4-dihydro-1,3,4-benzotriazepin-5-one?
You can request a quote for 3,4-dihydro-1,3,4-benzotriazepin-5-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-dihydro-1,3,4-benzotriazepin-5-one?
Yes, KEHONG BIO provides custom synthesis services for 3,4-dihydro-1,3,4-benzotriazepin-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.