CAS RN: 178616-26-7
1-(4′-AMINOPHENYL)-3,5-DIHYDRO-7,8-DIMETHOXY-4H-2,3-BENZODIAZEPIN-4-ONE
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.20260122 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS178616-26-7
- Purity/Analytical Methods: >99.0%
178616-26-7 / 1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
Basic Information
CAS
178616-26-7
Multi CAS
No
Molecular Formula
C17H17N3O3
Molecular Weight
311.330000
Exact Mass
311.126991
SMILES
COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC=C(C=C3)N)OC
InChI
InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21)
InChIKey
MJKADKZSYQWGLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.89
TPSA
85.94
LogP / Solubility
WLOGP
1.71
MLOGP
1.52
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Purity/Analytical method: >99.0%
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