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CAS 76041-87-7 N,N-diethyl-2-iodobenzamide molecular structure lightbox
CAS RN: 76041-87-7

N,N-diethyl-2-iodobenzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS76041-87-7
  • Purity/Analytical Methods: >99.0%
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76041-87-7 / N,N-diethyl-2-iodobenzamide

Standard CAS: 76041-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76041-87-7
Multi CAS
No
Molecular Formula
C11H14InO
Molecular Weight
303.140000
Exact Mass
303.012010
InChI
InChI=1S/C11H14INO/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3
InChIKey
BYACPVJFVPBGQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
66.41
TPSA
20.31

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

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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