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CAS 191546-96-0 1-Oxo Mirtazapine (Mirtazapine Impurity C) molecular structure lightbox
CAS RN: 191546-96-0

1-Oxo Mirtazapine (Mirtazapine Impurity C)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS191546-96-0
  • Purity/Analytical Methods: >99.0%
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191546-96-0 / 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-one

Standard CAS: 191546-96-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
191546-96-0
Multi CAS
No
Molecular Formula
C17H17N3O
Molecular Weight
279.340000
Exact Mass
279.137162
SMILES
CN1CCN2C(C1=O)C3=CC=CC=C3CC4=C2N=CC=C4
InChI
InChI=1S/C17H17N3O/c1-19-9-10-20-15(17(19)21)14-7-3-2-5-12(14)11-13-6-4-8-18-16(13)20/h2-8,15H,9-11H2,1H3
InChIKey
NWXITVQAKIFZLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
H-bond acceptors
3
Molar refractivity
81.21
TPSA
36.44

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
3
Consensus LogP
2.26
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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