RefChem:1097354
TL;DR: RefChem:1097354 (CAS 53545-94-1) is a chemical compound with molecular formula C21H17Cl2N3O and molecular weight 397.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-chloro-1-methyl-5-phenyl-3-pyridin-1-ium-1-yl-3H-1,4-benzodiazepin-2-one chloride
Also Known As: KST-1B4996, Pyridinium, 1-(7-chloro-1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-, chloride, 1-(7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1h-1,4-benzodiazepin-3-yl)pyridinium chloride, Pyridinium, 1-(7-chloro-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, chloride, 7-chloro-1-methyl-5-phenyl-3-pyridin-1-ium-1-yl-3H-1,4-benzodiazepin-2-one chloride
| Molecular Formula | C21H17Cl2N3O |
|---|---|
| Molecular Weight | 397.07 g/mol |
| LogP | 0.6441 |
| Topological Polar Surface Area | 36.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 397.07486 |
| Heavy Atoms | 27 |
| Complexity | 539.0 |
Chemical Identifiers
| CAS Number | 53545-94-1 |
|---|---|
| SMILES | CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)[N+]3=CC=CC=C3)C4=CC=CC=C4.[Cl-] |
| InChIKey | NTLSTZVJJNMACQ-UHFFFAOYSA-M |
Product Overview
RefChem:1097354 (CAS 53545-94-1), with molecular formula C21H17Cl2N3O and molecular weight 397.07 g/mol. IUPAC: 7-chloro-1-methyl-5-phenyl-3-pyridin-1-ium-1-yl-3H-1,4-benzodiazepin-2-one chloride.
Chemical Property Profile of RefChem:1097354
Property Insights of RefChem:1097354
The XLogP value of 0.6441 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1097354. With a topological polar surface area (TPSA) of 36.6 Ų, RefChem:1097354 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1097354 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 RefChem:1097354?
The CAS number of RefChem:1097354 is 53545-94-1.
What is the molecular formula of RefChem:1097354?
The molecular formula of RefChem:1097354 is C21H17Cl2N3O.
What is the molecular weight of RefChem:1097354?
The molecular weight of RefChem:1097354 is 397.07 g/mol.
Where can I buy RefChem:1097354?
You can request a quote for RefChem:1097354 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1097354?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1097354 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.