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CAS 647036-23-5 4-(4-TERT-BUTYL-BENZYLIDENE)-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 647036-23-5

4-(4-TERT-BUTYL-BENZYLIDENE)-1,2,3,4-TETRAHYDRO-ACRIDINE-9-CARBOXYLIC ACID

  • Product code: SSC-174408
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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 647036-23-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

647036-23-5 / 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

Standard CAS: 647036-23-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
647036-23-5
Multi CAS
Yes
Molecular Formula
C25H25NO2
Molecular Weight
371.500000
Exact Mass
371.188529
InChI
InChI=1S/C25H25NO2/c1-25(2,3)18-13-11-16(12-14-18)15-17-7-6-9-20-22(24(27)28)19-8-4-5-10-21(19)26-23(17)20/h4-5,8,10-15H,6-7,9H2,1-3H3,(H,27,28)
InChIKey
JLYYFFPVASOOPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
114.65
TPSA
50.19

LogP / Solubility

WLOGP
6.11
MLOGP
5.4
XLogP3
6.2
Consensus LogP
5.9
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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