CAS RN: 1356458-63-3
5-Ethynyl-furan-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1356458-63-3
- Purity/Analytical Methods: >99.0%
1356458-63-3 / 5-ethynylfuran-2-carboxylic acid
Basic Information
CAS
1356458-63-3
Multi CAS
No
Molecular Formula
C7H4O3
Molecular Weight
136.100000
Exact Mass
136.016044
SMILES
C#CC1=CC=C(O1)C(=O)O
InChI
InChI=1S/C7H4O3/c1-2-5-3-4-6(10-5)7(8)9/h1,3-4H,(H,8,9)
InChIKey
RHOUKXDXNLOVNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.6
TPSA
50.44
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
1.1
Consensus LogP
0.97
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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