![CAS 1272756-04-3 4-Oxospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclobutane]-5-carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272756-04-3.gif)
CAS RN: 1272756-04-3
4-Oxospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclobutane]-5-carboxylic Acid
- Product code: SSC-034789
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 |
1272756-04-3 / 4-oxospiro[1,3-dihydroquinazoline-2,1'-cyclobutane]-5-carboxylic acid
Basic Information
CAS
1272756-04-3
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
SMILES
C1CC2(C1)NC3=CC=CC(=C3C(=O)N2)C(=O)O
InChI
InChI=1S/C12H12N2O3/c15-10-9-7(11(16)17)3-1-4-8(9)13-12(14-10)5-2-6-12/h1,3-4,13H,2,5-6H2,(H,14,15)(H,16,17)
InChIKey
DCRWDISMMWPNQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
61.07
TPSA
78.43
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.32
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.13
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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