Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
142523-69-1 / 1-iodo-2-phenylmethoxybenzene
Basic Information
CAS
142523-69-1
Multi CAS
No
Molecular Formula
C13H11IO
Molecular Weight
310.130000
Exact Mass
309.985460
SMILES
C1=CC=C(C=C1)COC2=CC=CC=C2I
InChI
InChI=1S/C13H11IO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
LAPWDCHUQSJIRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
69.93
TPSA
9.23
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
4.2
Consensus LogP
3.83
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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