![CAS 877674-77-6 7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/877674-77-6.gif)
CAS RN: 877674-77-6
7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic 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.20250327 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS877674-77-6
- Purity/Analytical Methods: >99.0%
877674-77-6 / (Z)-7-chloro-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
Basic Information
CAS
877674-77-6
Multi CAS
Yes
Molecular Formula
C13H20CLNO3
Molecular Weight
273.750000
Exact Mass
273.113171
InChI
InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6-/t9-/m1/s1
InChIKey
OTSSACCOAAGLRY-WPVMNKCKSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.32
TPSA
66.4
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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