CAS RN: 67118-34-7
(2-OXO-4-PHENYL-PYRROLIDIN-1-YL)-ACETIC ACID
- Product code: SSC-176759
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
- Available purity: ≥95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
67118-34-7 / 2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetic acid
Basic Information
CAS
67118-34-7
Multi CAS
Yes
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
InChI
InChI=1S/C12H13NO3/c14-11-6-10(7-13(11)8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m1/s1
InChIKey
IBYVEHXQCORQKW-SNVBAGLBSA-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
58.02
TPSA
57.61
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
0.8
Consensus LogP
0.95
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
