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CAS 19230-45-6 3′-iodoacetanilide molecular structure lightbox
CAS RN: 19230-45-6

3′-iodoacetanilide

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Batchno.20260606 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS19230-45-6
  • Purity/Analytical Methods: >99.0%
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19230-45-6 / N-(3-iodophenyl)acetamide

Standard CAS: 19230-45-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19230-45-6
Multi CAS
No
Molecular Formula
C8H8INO
Molecular Weight
261.060000
Exact Mass
260.965060
SMILES
CC(=O)NC1=CC(=CC=C1)I
InChI
InChI=1S/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
InChIKey
AMUUVYMMGLMBIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.46
TPSA
29.1

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.6
Consensus LogP
2.28
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.72

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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