CAS RN: 91063-29-5
3-ALLYL-7-CHLORO-2-MERCAPTO-3H-QUINAZOLIN-4-ONE
- Product code: SSC-203894
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
91063-29-5 / 7-chloro-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
Basic Information
CAS
91063-29-5
Multi CAS
No
Molecular Formula
C11H9CLN2OS
Molecular Weight
252.720000
Exact Mass
252.012412
InChI
InChI=1S/C11H9ClN2OS/c1-2-5-14-10(15)8-4-3-7(12)6-9(8)13-11(14)16/h2-4,6H,1,5H2,(H,13,16)
InChIKey
PEBBWSPQZDQLDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.6
TPSA
37.79
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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