![CAS 158439-85-1 6-Nitrospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclopentane]-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/158439-85-1.gif)
CAS RN: 158439-85-1
6-Nitrospiro[1,2,3,4-tetrahydroquinazoline-2,1′-cyclopentane]-4-one
- Product code: SSC-066819
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 |
158439-85-1 / 6-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one
Basic Information
CAS
158439-85-1
Multi CAS
No
Molecular Formula
C12H13N3O3
Molecular Weight
247.250000
Exact Mass
247.095691
SMILES
C1CCC2(C1)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2
InChI
InChI=1S/C12H13N3O3/c16-11-9-7-8(15(17)18)3-4-10(9)13-12(14-11)5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,16)
InChIKey
OYTOIBTZZHOXMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.38
TPSA
84.27
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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