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CAS 1542259-91-5 N-(1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl)acetamide(WXC05919) molecular structure lightbox
CAS RN: 1542259-91-5

N-(1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl)acetamide(WXC05919)

  • Product code: SSC-063595
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1542259-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1542259-91-5 / N-[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]acetamide

Standard CAS: 1542259-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1542259-91-5
Multi CAS
No
Molecular Formula
C12H15ClFNO
Molecular Weight
243.700000
Exact Mass
243.082620
SMILES
CC(=O)NC(C)(C)CC1=CC(=C(C=C1)Cl)F
InChI
InChI=1S/C12H15ClFNO/c1-8(16)15-12(2,3)7-9-4-5-10(13)11(14)6-9/h4-6H,7H2,1-3H3,(H,15,16)
InChIKey
LTTFZSPFRXTAQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.01
TPSA
29.1

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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