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CAS 796067-61-3 7-CHLORO-3-(3-ETHOXYPROPYL)-2-MERCAPTOQUINAZOLIN-4(3H)-ONE molecular structure lightbox
CAS RN: 796067-61-3

7-CHLORO-3-(3-ETHOXYPROPYL)-2-MERCAPTOQUINAZOLIN-4(3H)-ONE

  • Product code: SSC-188727
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 796067-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

796067-61-3 / 7-chloro-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

Standard CAS: 796067-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796067-61-3
Multi CAS
No
Molecular Formula
C13H15CLN2O2S
Molecular Weight
298.790000
Exact Mass
298.054277
InChI
InChI=1S/C13H15ClN2O2S/c1-2-18-7-3-6-16-12(17)10-5-4-9(14)8-11(10)15-13(16)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,19)
InChIKey
HTGUNJBJQKGJCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.51
TPSA
47.02

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
2.4
Consensus LogP
2.77
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly 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)
-2.31

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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