CAS RN: 5606-55-3
ethyl 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH907271
5606-55-3 / ethyl 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
Basic Information
CAS
5606-55-3
Multi CAS
Yes
Molecular Formula
C18H15CLN2O3
Molecular Weight
342.800000
Exact Mass
342.077120
InChI
InChI=1S/C18H15ClN2O3/c1-2-24-18(23)16-17(22)20-14-9-8-12(19)10-13(14)15(21-16)11-6-4-3-5-7-11/h3-10,16H,2H2,1H3,(H,20,22)
InChIKey
DTKOQJNQMOCKQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.58
TPSA
67.76
LogP / Solubility
WLOGP
3.06
MLOGP
2.71
XLogP3
3.4
Consensus LogP
3.06
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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