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CAS 731776-64-0 2-MERCAPTO-3-(7-METHYLOCTYL)QUINAZOLIN-4(3H)-ONE molecular structure lightbox
CAS RN: 731776-64-0

2-MERCAPTO-3-(7-METHYLOCTYL)QUINAZOLIN-4(3H)-ONE

  • Product code: SSC-182630
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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: 0.25g
  • 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 731776-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

731776-64-0 / 3-(7-methyloctyl)-2-sulfanylidene-1H-quinazolin-4-one

Standard CAS: 731776-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
731776-64-0
Multi CAS
No
Molecular Formula
C17H24N2OS
Molecular Weight
304.500000
Exact Mass
304.160935
InChI
InChI=1S/C17H24N2OS/c1-13(2)9-5-3-4-8-12-19-16(20)14-10-6-7-11-15(14)18-17(19)21/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,21)
InChIKey
NBYDYDSKQJTYOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.32
TPSA
37.79

LogP / Solubility

WLOGP
4.67
MLOGP
4.12
XLogP3
4.9
Consensus LogP
4.56
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
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)
-1.26

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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