CAS RN: 1977-07-7
11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260516 | 10mg / 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1977-07-7
- Purity/Analytical Methods: >99.0%
1977-07-7 / 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
Basic Information
CAS
1977-07-7
Multi CAS
No
Molecular Formula
C18H20N4
Molecular Weight
292.400000
Exact Mass
292.168797
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=CC=CC=C42
InChI
InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
InChIKey
VQHITFFJBFOMBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.43
TPSA
30.87
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
2.4
Consensus LogP
2.73
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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