![CAS 266369-35-1 4-[(CYCLOPROPYLCARBONYL)AMINO]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1337426.gif)
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
266369-35-1 / 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid
Basic Information
CAS
266369-35-1
Multi CAS
No
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
SMILES
C1CC(=O)N(C1)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C12H13NO3/c14-11-2-1-7-13(11)10-5-3-9(4-6-10)8-12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
InChIKey
FAYDWIZOVOAUPK-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
59.37
TPSA
57.61
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
0.8
Consensus LogP
1.17
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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