CAS RN: 771499-56-0
7-CHLORO-3-(2-ISOPROPYLPHENYL)-2-MERCAPTOQUINAZOLIN-4(3H)-ONE
- Product code: SSC-186608
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 | Hong Kong | Inquiry |
771499-56-0 / 7-chloro-3-(2-propan-2-ylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
Basic Information
CAS
771499-56-0
Multi CAS
No
Molecular Formula
C17H15CLN2OS
Molecular Weight
330.800000
Exact Mass
330.059362
InChI
InChI=1S/C17H15ClN2OS/c1-10(2)12-5-3-4-6-15(12)20-16(21)13-8-7-11(18)9-14(13)19-17(20)22/h3-10H,1-2H3,(H,19,22)
InChIKey
ZETZOCNIIQSROF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.83
TPSA
37.79
LogP / Solubility
WLOGP
4.83
MLOGP
4.26
XLogP3
4.5
Consensus LogP
4.53
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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