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CAS 743452-51-9 4-TERT-BUTYL-N-(CHLOROACETYL)BENZAMIDE molecular structure lightbox
CAS RN: 743452-51-9

4-TERT-BUTYL-N-(CHLOROACETYL)BENZAMIDE

  • Product code: SSC-183802
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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 743452-51-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

743452-51-9 / 4-tert-butyl-N-(2-chloroacetyl)benzamide

Standard CAS: 743452-51-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
743452-51-9
Multi CAS
No
Molecular Formula
C13H16CLNO2
Molecular Weight
253.720000
Exact Mass
253.086956
InChI
InChI=1S/C13H16ClNO2/c1-13(2,3)10-6-4-9(5-7-10)12(17)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKey
ALBWKNRMLYBAKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.34
TPSA
46.17

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
3.3
Consensus LogP
2.66
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-2.51

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
1.5

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