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CAS 1879-58-9 (3-Cyanophenoxy)acetic acid molecular structure lightbox
CAS RN: 1879-58-9

(3-Cyanophenoxy)acetic acid

  • Product code: SSC-087360
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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: >97%
  • 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 1879-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Beijing Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry

1879-58-9 / 2-(3-cyanophenoxy)acetic acid

Standard CAS: 1879-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1879-58-9
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
C1=CC(=CC(=C1)OCC(=O)O)C#N
InChI
InChI=1S/C9H7NO3/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKey
UXBVJOUILGIGHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.29
TPSA
70.32

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
0.9
Consensus LogP
0.94
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately 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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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