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CAS 181934-31-6 1,2-Benziodoxol-3(1H)-one, 1-(2-phenylethynyl)- molecular structure lightbox
CAS RN: 181934-31-6

1,2-Benziodoxol-3(1H)-one, 1-(2-phenylethynyl)-

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260121 100mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260109 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251026 250mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260417 5g Out of stock Inquiry
  • Product code: SSC-082724
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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: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 181934-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 3 In Stock Shanghai Inquiry
0.25g ≥95% 3 In Stock Hong Kong Inquiry
1g ≥95% 3 In Stock Hong Kong Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry

181934-31-6 / 1-(2-phenylethynyl)-1lambda3,2-benziodoxol-3-one

Standard CAS: 181934-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181934-31-6
Multi CAS
No
Molecular Formula
C15H9IO2
Molecular Weight
348.130000
Exact Mass
347.964730
SMILES
C1=CC=C(C=C1)C#CI2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C15H9IO2/c17-15-13-8-4-5-9-14(13)16(18-15)11-10-12-6-2-1-3-7-12/h1-9H
InChIKey
XOIXSZAJFLMMOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
77.89
TPSA
26.3

LogP / Solubility

WLOGP
3.46
MLOGP
3.06
XLogP3
4.6
Consensus LogP
3.71
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

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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