CAS RN: 57756-36-2
4-Acetyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250524 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS57756-36-2
- Purity/Analytical Methods: >99.0%
57756-36-2 / 1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanone
Basic Information
CAS
57756-36-2
Multi CAS
Yes
Molecular Formula
C11H14N2O
Molecular Weight
190.240000
Exact Mass
190.110613
InChI
InChI=1S/C11H14N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-5,12H,6-8H2,1H3
InChIKey
MXBURCRAYKPWBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.02
TPSA
32.34
LogP / Solubility
WLOGP
1.46
MLOGP
1.28
XLogP3
1
Consensus LogP
1.25
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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