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CAS 490-91-5 Thymoquinone molecular structure lightbox
CAS RN: 490-91-5

Thymoquinone

Product Availability

Choose a grade to view its available package options.

9 package records5 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250806 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260120 100g In stock Tianjin Inquiry
Batchno.20260103 10g Out of stock Inquiry
Batchno.20250712 1g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250813 25g In stock Shanghai Inquiry
Batchno.20251205 5g In stock Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 10g Out of stock Inquiry
Batchno.20260106 1g Out of stock Inquiry
Batchno.20260226 5g Out of stock Inquiry
  • Product code: SSC-155501
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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: 10g
  • 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 490-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shenzhen Inquiry

490-91-5 / 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

Standard CAS: 490-91-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
490-91-5
Multi CAS
Yes
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
InChI
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChIKey
KEQHJBNSCLWCAE-UHFFFAOYSA-N

Physical Properties

Melting Point
44 - 45 °C
Boiling Point
230.00 to 232.00 °C. @ 760.00 mm Hg
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.69
TPSA
34.14

LogP / Solubility

WLOGP
1.67
MLOGP
1.46
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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