CAS RN: 712270-40-1
3-Pyrrolidinecarboxylic acid, 1-acetyl- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS712270-40-1
- Purity/Analytical Methods: >99.0%
712270-40-1 / 1-acetylpyrrolidine-3-carboxylic acid
Basic Information
CAS
712270-40-1
Multi CAS
No
Molecular Formula
C7H11NO3
Molecular Weight
157.170000
Exact Mass
157.073893
InChI
InChI=1S/C7H11NO3/c1-5(9)8-3-2-6(4-8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKey
FEQQMBBBBFVNMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38
TPSA
57.61
LogP / Solubility
WLOGP
-0.06
MLOGP
-0.06
XLogP3
-0.6
Consensus LogP
-0.24
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.75
Class (SILICOS-IT)
Very 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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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