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CAS 56108-12-4 4-TERT-BUTYLBENZAMIDE molecular structure lightbox
CAS RN: 56108-12-4

4-TERT-BUTYLBENZAMIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250318 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS56108-12-4
  • Purity/Analytical Methods: >99.0%
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56108-12-4 / 4-tert-butylbenzamide

Standard CAS: 56108-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56108-12-4
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
InChI
InChI=1S/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
InChIKey
VIPMBJSGYWWHAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.66
TPSA
43.09

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

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

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