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CAS 150494-06-7 Benzenepropanamine, N-methyl-N-nitroso-γ-[4-(trifluoromethyl)phenoxy]- molecular structure lightbox
CAS RN: 150494-06-7

Benzenepropanamine, N-methyl-N-nitroso-γ-[4-(trifluoromethyl)phenoxy]-

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Batchno.20251214 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS150494-06-7
  • Purity/Analytical Methods: >99.0%
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150494-06-7 / N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]nitrous amide

Standard CAS: 150494-06-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150494-06-7
Multi CAS
No
Molecular Formula
C17H17F3N2O2
Molecular Weight
338.320000
Exact Mass
338.124212
SMILES
CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)N=O
InChI
InChI=1S/C17H17F3N2O2/c1-22(21-23)12-11-16(13-5-3-2-4-6-13)24-15-9-7-14(8-10-15)17(18,19)20/h2-10,16H,11-12H2,1H3
InChIKey
AMFPKCLSNGLBNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
84.3
TPSA
41.9

LogP / Solubility

WLOGP
4.83
MLOGP
4.27
XLogP3
4.4
Consensus LogP
4.5
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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