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CAS 343618-27-9 2-MERCAPTO-3-(2-METHOXYBENZYL)QUINAZOLIN-4(3H)-ONE molecular structure lightbox
CAS RN: 343618-27-9

2-MERCAPTO-3-(2-METHOXYBENZYL)QUINAZOLIN-4(3H)-ONE

  • Product code: SSC-140718
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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 343618-27-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

343618-27-9 / 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

Standard CAS: 343618-27-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
343618-27-9
Multi CAS
No
Molecular Formula
C16H14N2O2S
Molecular Weight
298.400000
Exact Mass
298.077599
InChI
InChI=1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
InChIKey
VACPJKGZPPGKRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.49
TPSA
47.02

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.7
Consensus LogP
2.86
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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