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CAS 19554-95-1 3-Dehydroxy-3-oxo-4,5-dihydro OxazepaM molecular structure lightbox
CAS RN: 19554-95-1

3-Dehydroxy-3-oxo-4,5-dihydro OxazepaM

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Batchno.20250925 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS19554-95-1
  • Purity/Analytical Methods: >99.0%
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19554-95-1 / 7-chloro-5-phenyl-4,5-dihydro-1H-1,4-benzodiazepine-2,3-dione

Standard CAS: 19554-95-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19554-95-1
Multi CAS
No
Molecular Formula
C15H11ClN2O2
Molecular Weight
286.710000
Exact Mass
286.050905
SMILES
C1=CC=C(C=C1)C2C3=C(C=CC(=C3)Cl)NC(=O)C(=O)N2
InChI
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,13H,(H,17,19)(H,18,20)
InChIKey
ZPRNOXLABKLWNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.51
TPSA
58.2

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.7
Consensus LogP
2.47
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

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
2

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P271, P280, P304+P340, P318, P319, P403+P233, P405, and P501

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