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CAS 163930-30-1 1-((4-(2-IODOETHYL)PHENOXY)METHYL)BENZENE molecular structure lightbox
CAS RN: 163930-30-1

1-((4-(2-IODOETHYL)PHENOXY)METHYL)BENZENE

  • Product code: SSC-071520
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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 163930-30-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

163930-30-1 / 1-(2-iodoethyl)-4-phenylmethoxybenzene

Standard CAS: 163930-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163930-30-1
Multi CAS
No
Molecular Formula
C15H15IO
Molecular Weight
338.180000
Exact Mass
338.016760
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CCI
InChI
InChI=1S/C15H15IO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKey
YEEFLZIZMHPFFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
79.81
TPSA
9.23

LogP / Solubility

WLOGP
4.24
MLOGP
3.75
XLogP3
5.3
Consensus LogP
4.43
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
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)
-1.77

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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