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CAS 168265-57-4 2-bromo-N-(tert-butyl)benzamide molecular structure lightbox
CAS RN: 168265-57-4

2-bromo-N-(tert-butyl)benzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS168265-57-4
  • Purity/Analytical Methods: >99.0%
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168265-57-4 / 2-bromo-N-tert-butylbenzamide

Standard CAS: 168265-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168265-57-4
Multi CAS
No
Molecular Formula
C11H14BrNO
Molecular Weight
256.140000
Exact Mass
255.025880
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1Br
InChI
InChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12/h4-7H,1-3H3,(H,13,14)
InChIKey
TVNDQPPEFATMSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.36
TPSA
29.1

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
2
Consensus LogP
2.54
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.17

Drug-likeness / Medicinal Chemistry

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

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