![CAS 1272755-83-5 2-(7-Oxo-5,8-diazaspiro[3.4]oct-6-yl)benzoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-83-5.gif)
CAS RN: 1272755-83-5
2-(7-Oxo-5,8-diazaspiro[3.4]oct-6-yl)benzoic Acid
- Product code: SSC-034768
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 | Beijing | Inquiry |
1272755-83-5 / 2-(7-oxo-5,8-diazaspiro[3.4]octan-6-yl)benzoic acid
Basic Information
CAS
1272755-83-5
Multi CAS
No
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
SMILES
C1CC2(C1)NC(C(=O)N2)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C13H14N2O3/c16-11-10(14-13(15-11)6-3-7-13)8-4-1-2-5-9(8)12(17)18/h1-2,4-5,10,14H,3,6-7H2,(H,15,16)(H,17,18)
InChIKey
YXSMEPFANLLALV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64
TPSA
78.43
LogP / Solubility
WLOGP
1.03
MLOGP
0.91
XLogP3
-1.3
Consensus LogP
0.21
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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