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CAS 1798-06-7 4-Iodophenylacetic acid molecular structure lightbox
CAS RN: 1798-06-7

4-Iodophenylacetic acid

  • Product code: SSC-080115
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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: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 1798-06-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shenzhen Inquiry
10g >97% 1 In Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry
500g >97% 0 Out of Stock Hong Kong Inquiry

1798-06-7 / 2-(4-iodophenyl)acetic acid

Standard CAS: 1798-06-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1798-06-7
Multi CAS
No
Molecular Formula
C8H7IO2
Molecular Weight
262.040000
Exact Mass
261.949080
SMILES
C1=CC(=CC=C1CC(=O)O)I
InChI
InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
FJSHTWVDFAUNCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.5
TPSA
37.3

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
2.6
Consensus LogP
2.07
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.96

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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