1012S
TL;DR: 1012S (CAS 95211-91-9) is a chemical compound with molecular formula C19H16Cl2N6O and molecular weight 414.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(2-aminoethyl)-8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
Also Known As: Compound 1012S, 1012S, J1.319.392D, N-(2-aminoethyl)-8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide, 4H-(1,2,4)Triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide, N-(2-aminoethyl)-8-chloro-6-(2-chlorophenyl)-
| Molecular Formula | C19H16Cl2N6O |
|---|---|
| Molecular Weight | 414.08 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 98.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 414.07626 |
| Heavy Atoms | 28 |
| Complexity | 605.0 |
Chemical Identifiers
| CAS Number | 95211-91-9 |
|---|---|
| SMILES | C1C2=NC(=NN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)C(=O)NCCN |
| InChIKey | CRZHRKFDJLUMRR-UHFFFAOYSA-N |
Product Overview
1012S (CAS 95211-91-9), with molecular formula C19H16Cl2N6O and molecular weight 414.08 g/mol. IUPAC: N-(2-aminoethyl)-8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide.
Chemical Property Profile of 1012S
Property Insights of 1012S
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1012S. The TPSA of 98.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1012S. Following Lipinski's Rule of Five, 1012S has 2 hydrogen bond donor(s) and 5 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 1012S?
The CAS number of 1012S is 95211-91-9.
What is the molecular formula of 1012S?
The molecular formula of 1012S is C19H16Cl2N6O.
What is the molecular weight of 1012S?
The molecular weight of 1012S is 414.08 g/mol.
Where can I buy 1012S?
You can request a quote for 1012S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1012S?
Yes, KEHONG BIO provides custom synthesis services for 1012S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.