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CAS 1138445-61-0 2-Bromo-N-hexadecylacetamide molecular structure lightbox
CAS RN: 1138445-61-0

2-Bromo-N-hexadecylacetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251006 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1138445-61-0
  • Purity/Analytical Methods: >99.0%
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1138445-61-0 / 2-bromo-N-hexadecylacetamide

2-BROMO-N-HEXADECYLACETAMIDE | Acetamide, 2-bromo-N-hexadecyl- | C18H36BrNO

Standard CAS: 1138445-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1138445-61-0
Multi CAS
No
Molecular Formula
C18H36BrNO
Molecular Weight
362.400000
Exact Mass
361.198030
SMILES
CCCCCCCCCCCCCCCCNC(=O)CBr
InChI
InChI=1S/C18H36BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(21)17-19/h2-17H2,1H3,(H,20,21)
InChIKey
SEFRJSBFZDHSLJ-UHFFFAOYSA-N
Synonyms
2-BROMO-N-HEXADECYLACETAMIDE Acetamide, 2-bromo-N-hexadecyl- C18H36BrNO MFCD12026521 Bromacetamide, N-hexadecyl-

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
97.12
TPSA
29.1

LogP / Solubility

WLOGP
5.98
MLOGP
5.28
XLogP3
8.1
Consensus LogP
6.45
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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