4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile
TL;DR: 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile (CAS 38561-87-4) is a chemical compound with molecular formula C11H13N3 and molecular weight 187.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carbonitrile
Also Known As: 4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile, 4-Cyan-2-methyltetrahydro-1H-benzo-1,5-diazepin, 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carbonitrile, 3-methyl-2,6-diazabicyclo[5.4.0]undeca-7,9,11-triene-5-carbonitrile
| Molecular Formula | C11H13N3 |
|---|---|
| Molecular Weight | 187.11 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 47.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 187.11095 |
| Heavy Atoms | 14 |
| Complexity | 242.0 |
Chemical Identifiers
| CAS Number | 38561-87-4 |
|---|---|
| SMILES | CC1CC(NC2=CC=CC=C2N1)C#N |
| InChIKey | RNTHZAGFJUROMP-UHFFFAOYSA-N |
Product Overview
4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile (CAS 38561-87-4), with molecular formula C11H13N3 and molecular weight 187.11 g/mol. IUPAC: 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carbonitrile.
Chemical Property Profile of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile
Property Insights of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile. With a topological polar surface area (TPSA) of 47.9 Ų, 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile has 2 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 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile?
The CAS number of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile is 38561-87-4.
What is the molecular formula of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile?
The molecular formula of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile is C11H13N3.
What is the molecular weight of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile?
The molecular weight of 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile is 187.11 g/mol.
Where can I buy 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile?
You can request a quote for 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.