CAS RN: 1041178-28-2
2-Propynoic acid, 3-(3-thienyl)-
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.20250305 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1041178-28-2
- Purity/Analytical Methods: >99.0%
1041178-28-2 / 3-thiophen-3-ylprop-2-ynoic acid
3-(thiophen-3-yl)prop-2-ynoic acid | 3-(thiophen-3-yl)propiolic acid | MFCD20347441
Basic Information
CAS
1041178-28-2
Multi CAS
No
Molecular Formula
C7H4O2S
Molecular Weight
152.170000
Exact Mass
151.993201
SMILES
C1=CSC=C1C#CC(=O)O
InChI
InChI=1S/C7H4O2S/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,(H,8,9)
InChIKey
HNMPQGQEVOSOBZ-UHFFFAOYSA-N
Synonyms
3-(thiophen-3-yl)prop-2-ynoic acid
3-(thiophen-3-yl)propiolic acid
MFCD20347441
SCHEMBL28055639
3-(3-thienyl)prop-2-ynoic acid
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
38.83
TPSA
37.3
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.7
Consensus LogP
1.31
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-2.81
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
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