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CAS 852840-56-3 N-[3-[4-(CHLOROACETYL)PHENYL]-1-METHYLPROPYL]ACETAMIDE molecular structure lightbox
CAS RN: 852840-56-3

N-[3-[4-(CHLOROACETYL)PHENYL]-1-METHYLPROPYL]ACETAMIDE

  • Product code: SSC-193608
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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 852840-56-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

852840-56-3 / N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide

Standard CAS: 852840-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852840-56-3
Multi CAS
No
Molecular Formula
C14H18CLNO2
Molecular Weight
267.750000
Exact Mass
267.102607
InChI
InChI=1S/C14H18ClNO2/c1-10(16-11(2)17)3-4-12-5-7-13(8-6-12)14(18)9-15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKey
WZEMQPVZBVNADC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.09
TPSA
46.17

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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