![CAS 1272756-14-5 4-Oxospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclopentane]-5-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272756-14-5.gif)
CAS RN: 1272756-14-5
4-Oxospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclopentane]-5-carboxylic Acid
- Product code: SSC-034799
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 |
1272756-14-5 / 4-oxospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-5-carboxylic acid
Basic Information
CAS
1272756-14-5
Multi CAS
No
Molecular Formula
C13H14N2O3
Molecular Weight
246.260000
Exact Mass
246.100442
SMILES
C1CCC2(C1)NC3=CC=CC(=C3C(=O)N2)C(=O)O
InChI
InChI=1S/C13H14N2O3/c16-11-10-8(12(17)18)4-3-5-9(10)14-13(15-11)6-1-2-7-13/h3-5,14H,1-2,6-7H2,(H,15,16)(H,17,18)
InChIKey
YCINOAOMXDXROE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
65.69
TPSA
78.43
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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