CAS RN: 671188-20-8
3-(Prop-2-yn-1-ylcarbamoyl)acrylic 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.20250826 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS671188-20-8
- Purity/Analytical Methods: >99.0%
671188-20-8 / 4-oxo-4-(prop-2-ynylamino)but-2-enoic acid
Basic Information
CAS
671188-20-8
Multi CAS
Yes
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
InChI
InChI=1S/C7H7NO3/c1-2-5-8-6(9)3-4-7(10)11/h1,3-4H,5H2,(H,8,9)(H,10,11)
InChIKey
HALRXTZFQAPCDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.62
TPSA
66.4
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.55
XLogP3
-0.6
Consensus LogP
-0.59
Log S (ESOL)
-0.2
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.1
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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