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 | Beijing | Inquiry |
6958-39-0 / 6,7-dichloro-4aH-quinazolin-4-one
Basic Information
CAS
6958-39-0
Multi CAS
Yes
Molecular Formula
C8H4CL2N2O
Molecular Weight
215.030000
Exact Mass
213.970068
InChI
InChI=1S/C8H4Cl2N2O/c9-5-1-4-7(2-6(5)10)11-3-12-8(4)13/h1-3H,(H,11,12,13)
InChIKey
UESAHLRLKCVJGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
52.3
TPSA
41.79
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
