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CAS 428473-45-4 AKOS BB-3571 molecular structure lightbox
CAS RN: 428473-45-4

AKOS BB-3571

  • Product code: SSC-151122
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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: 5g
  • 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 428473-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

428473-45-4 / methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

Standard CAS: 428473-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
428473-45-4
Multi CAS
No
Molecular Formula
C15H15NO3
Molecular Weight
257.280000
Exact Mass
257.105193
InChI
InChI=1S/C15H15NO3/c1-10-7-13(9-17)11(2)16(10)14-6-4-5-12(8-14)15(18)19-3/h4-9H,1-3H3
InChIKey
KWYZOIKSORDZTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.97
TPSA
48.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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