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CAS 131666-45-0 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylicacid, 5,6-dihydro-8-hydroxy-5-methyl-6-oxo-, ethyl ester molecular structure lightbox
CAS RN: 131666-45-0

4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylicacid, 5,6-dihydro-8-hydroxy-5-methyl-6-oxo-, ethyl ester

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Batchno.20250922 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131666-45-0
  • Purity/Analytical Methods: >99.0%
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131666-45-0 / ethyl 8-hydroxy-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Standard CAS: 131666-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131666-45-0
Multi CAS
No
Molecular Formula
C15H15N3O4
Molecular Weight
301.300000
Exact Mass
301.106256
SMILES
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)O)C
InChI
InChI=1S/C15H15N3O4/c1-3-22-15(21)13-12-7-17(2)14(20)10-6-9(19)4-5-11(10)18(12)8-16-13/h4-6,8,19H,3,7H2,1-2H3
InChIKey
PCCARNSSXAGDHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
76.98
TPSA
84.66

LogP / Solubility

WLOGP
1.34
MLOGP
1.19
XLogP3
0.5
Consensus LogP
1.01
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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