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CAS 53984-81-9 2-bromo-N-(2,6-dimethylphenyl)butanamide molecular structure lightbox
CAS RN: 53984-81-9

2-bromo-N-(2,6-dimethylphenyl)butanamide

  • Product code: SSC-161443
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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 53984-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

53984-81-9 / 2-bromo-N-(2,6-dimethylphenyl)butanamide

Standard CAS: 53984-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53984-81-9
Multi CAS
No
Molecular Formula
BC12H16ORn
Molecular Weight
270.170000
Exact Mass
269.041530
InChI
InChI=1S/C12H16BrNO/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4H2,1-3H3,(H,14,15)
InChIKey
JGDSSRKVVDAVPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.55
TPSA
29.1

LogP / Solubility

WLOGP
3.42
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-1.94

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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