Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
5733-86-8 / 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
Basic Information
CAS
5733-86-8
Multi CAS
Yes
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
InChI
InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKey
VYKQDWPBYULGPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.6
TPSA
57.61
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
0.5
Consensus LogP
0.87
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
