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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
196195-00-3 / 6-methoxy-7-nitro-3H-quinazolin-4-one
Basic Information
CAS
196195-00-3
Multi CAS
No
Molecular Formula
C9H7N3O4
Molecular Weight
221.170000
Exact Mass
221.043656
SMILES
COC1=C(C=C2C(=C1)C(=O)NC=N2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O4/c1-16-8-2-5-6(3-7(8)12(14)15)10-4-11-9(5)13/h2-4H,1H3,(H,10,11,13)
InChIKey
OYTHDNKENBFJPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.57
TPSA
98.12
LogP / Solubility
WLOGP
0.84
MLOGP
0.74
XLogP3
0.5
Consensus LogP
0.69
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-3.47
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
1.5
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