![CAS 2254419-02-6 1H-Pyrrolo[2,1-c][1,4]benzodiazepine-3,11(2H,11aH)-dione, 5,10-dihydro-, (11aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2254419-02-6.gif)
CAS RN: 2254419-02-6
1H-Pyrrolo[2,1-c][1,4]benzodiazepine-3,11(2H,11aH)-dione, 5,10-dihydro-, (11aR)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250516 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2254419-02-6
- Purity/Analytical Methods: >99.0%
2254419-02-6 / 6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
Basic Information
CAS
2254419-02-6
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
C1CC(=O)N2C1C(=O)NC3=CC=CC=C3C2
InChI
InChI=1S/C12H12N2O2/c15-11-6-5-10-12(16)13-9-4-2-1-3-8(9)7-14(10)11/h1-4,10H,5-7H2,(H,13,16)/t10-/m1/s1
InChIKey
QIXZDVWCHNNMDZ-SNVBAGLBSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.64
TPSA
49.41
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
0.3
Consensus LogP
0.81
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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