![CAS 1272756-13-4 6-BroMospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclobutane]-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272756-13-4.gif)
CAS RN: 1272756-13-4
6-BroMospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclobutane]-4-one
- Product code: SSC-034798
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 | Shanghai | Inquiry |
1272756-13-4 / 6-bromospiro[1,3-dihydroquinazoline-2,1'-cyclobutane]-4-one
Basic Information
CAS
1272756-13-4
Multi CAS
No
Molecular Formula
C11H11BrN2O
Molecular Weight
267.120000
Exact Mass
266.005480
SMILES
C1CC2(C1)NC3=C(C=C(C=C3)Br)C(=O)N2
InChI
InChI=1S/C11H11BrN2O/c12-7-2-3-9-8(6-7)10(15)14-11(13-9)4-1-5-11/h2-3,6,13H,1,4-5H2,(H,14,15)
InChIKey
NLWHECMZBLGXCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.81
TPSA
41.13
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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