RefChem:1076962
TL;DR: RefChem:1076962 (CAS 87896-36-4) is a chemical compound with molecular formula C13H18N2O2 and molecular weight 234.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate
Also Known As: 1H-1,5-Benzodiazepine-2-carboxylic acid, 2,3,4,5-tetrahydro-4-methyl-, ethyl ester, 2,3,4,5-Tetrahydro-4-methyl-1H-1,5-benzodiazepine-2-carboxylic acid ethyl ester, ethyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate, ethyl 4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylate
| Molecular Formula | C13H18N2O2 |
|---|---|
| Molecular Weight | 234.14 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 50.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 234.13683 |
| Heavy Atoms | 17 |
| Complexity | 270.0 |
Chemical Identifiers
| CAS Number | 87896-36-4 |
|---|---|
| SMILES | CCOC(=O)C1CC(NC2=CC=CC=C2N1)C |
| InChIKey | MGQPKIPVCPMXQF-UHFFFAOYSA-N |
Product Overview
RefChem:1076962 (CAS 87896-36-4), with molecular formula C13H18N2O2 and molecular weight 234.14 g/mol. IUPAC: ethyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate.
Chemical Property Profile of RefChem:1076962
Property Insights of RefChem:1076962
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1076962. With a topological polar surface area (TPSA) of 50.4 Ų, RefChem:1076962 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1076962 has 2 hydrogen bond donor(s) and 4 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:1076962?
The CAS number of RefChem:1076962 is 87896-36-4.
What is the molecular formula of RefChem:1076962?
The molecular formula of RefChem:1076962 is C13H18N2O2.
What is the molecular weight of RefChem:1076962?
The molecular weight of RefChem:1076962 is 234.14 g/mol.
Where can I buy RefChem:1076962?
You can request a quote for RefChem:1076962 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1076962?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1076962 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.