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CAS 749920-45-4 7-CHLORO-3-(3-ISOPROPOXYPROPYL)-2-MERCAPTOQUINAZOLIN-4(3H)-ONE molecular structure lightbox
CAS RN: 749920-45-4

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

  • Product code: SSC-184486
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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 749920-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

749920-45-4 / 7-chloro-3-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

Standard CAS: 749920-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
749920-45-4
Multi CAS
No
Molecular Formula
C14H17CLN2O2S
Molecular Weight
312.800000
Exact Mass
312.069927
InChI
InChI=1S/C14H17ClN2O2S/c1-9(2)19-7-3-6-17-13(18)11-5-4-10(15)8-12(11)16-14(17)20/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,20)
InChIKey
OFQRLPNNNHOAJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.11
TPSA
47.02

LogP / Solubility

WLOGP
3.53
MLOGP
3.12
XLogP3
2.9
Consensus LogP
3.18
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

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
1.5

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