CAS RN: 72000-65-8
2,5-Pyrrolidinedicarboxylicacid(6CI,7CI,9CI)
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.20250323 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS72000-65-8
- Purity/Analytical Methods: >99.0%
72000-65-8 / pyrrolidine-2,5-dicarboxylic acid
Basic Information
CAS
72000-65-8
Multi CAS
No
Molecular Formula
C6H9NO4
Molecular Weight
159.140000
Exact Mass
159.053158
InChI
InChI=1S/C6H9NO4/c8-5(9)3-1-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)
InChIKey
ZKXSPYPKBXRBNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
35.22
TPSA
86.63
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.64
XLogP3
-2.7
Consensus LogP
-1.35
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.33
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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