![CAS 1272755-92-6 2-(3-Oxo-1,4-diazaspiro[4.4]non-2-yl)benzoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-92-6.gif)
CAS RN: 1272755-92-6
2-(3-Oxo-1,4-diazaspiro[4.4]non-2-yl)benzoic Acid
- Product code: SSC-034777
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1272755-92-6 / 2-(3-oxo-1,4-diazaspiro[4.4]nonan-2-yl)benzoic acid
Basic Information
CAS
1272755-92-6
Multi CAS
No
Molecular Formula
C14H16N2O3
Molecular Weight
260.290000
Exact Mass
260.116092
SMILES
C1CCC2(C1)NC(C(=O)N2)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C14H16N2O3/c17-12-11(15-14(16-12)7-3-4-8-14)9-5-1-2-6-10(9)13(18)19/h1-2,5-6,11,15H,3-4,7-8H2,(H,16,17)(H,18,19)
InChIKey
KKLJBFWRWGZKQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
68.62
TPSA
78.43
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
-1
Consensus LogP
0.56
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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