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CAS 1093641-47-4 4-[(5-Cyanopyridin-2-yl)oxy]benzoic Acid molecular structure lightbox
CAS RN: 1093641-47-4

4-[(5-Cyanopyridin-2-yl)oxy]benzoic Acid

  • Product code: SSC-010626
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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
  • Available purity: >95%
  • 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 1093641-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Beijing Inquiry

1093641-47-4 / 4-[(5-cyano-2-pyridinyl)oxy]benzoic acid

4-[(5-Cyano-2-pyridinyl)oxy]benzoic acid | 4-((5-Cyano-2-pyridinyl)oxy)benzoic acid | RefChem:286436

Standard CAS: 1093641-47-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093641-47-4
Multi CAS
No
Molecular Formula
C13H8N2O3
Molecular Weight
240.210000
Exact Mass
240.053492
SMILES
C1=CC(=CC=C1C(=O)O)OC2=NC=C(C=C2)C#N
InChI
InChI=1S/C13H8N2O3/c14-7-9-1-6-12(15-8-9)18-11-4-2-10(3-5-11)13(16)17/h1-6,8H,(H,16,17)
InChIKey
IVUDWMJNAPABOO-UHFFFAOYSA-N
Synonyms
4-[(5-Cyano-2-pyridinyl)oxy]benzoic acid 4-((5-Cyano-2-pyridinyl)oxy)benzoic acid RefChem:286436 4-[(5-cyanopyridin-2-yl)oxy]benzoic acid 4-(5-cyanopyridin-2-yl)oxybenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.43
TPSA
83.21

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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