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CAS 21906-36-5 (4-IODOPHENYL)ACETONE molecular structure lightbox
CAS RN: 21906-36-5

(4-IODOPHENYL)ACETONE

  • Product code: SSC-105460
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21906-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

21906-36-5 / 1-(4-iodophenyl)propan-2-one

Standard CAS: 21906-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21906-36-5
Multi CAS
No
Molecular Formula
C9H9IO
Molecular Weight
260.070000
Exact Mass
259.969810
SMILES
CC(=O)CC1=CC=C(C=C1)I
InChI
InChI=1S/C9H9IO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
InChIKey
FGGJARNQRGQCMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.54
TPSA
17.07

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.22
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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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