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CAS 4136-26-9 NISTC4136269 molecular structure lightbox
CAS RN: 4136-26-9

NISTC4136269

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251208 100mg Out of stock Inquiry
Batchno.20260208 1g Out of stock Inquiry
Batchno.20251112 250mg Out of stock Inquiry
  • Product code: SSC-149807
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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 4136-26-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

4136-26-9 / 5,6-dimethoxy-3,3-dimethyl-2H-inden-1-one

Standard CAS: 4136-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4136-26-9
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
InChI
InChI=1S/C13H16O3/c1-13(2)7-10(14)8-5-11(15-3)12(16-4)6-9(8)13/h5-6H,7H2,1-4H3
InChIKey
KYEDLQFODOWDRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.52
TPSA
35.53

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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