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CAS 1300690-48-5 3-(2-iMidazo[1,2-b]pyridazin-3-ylethynyl)-4-Methyl-Benzoic acid molecular structure lightbox
CAS RN: 1300690-48-5

3-(2-iMidazo[1,2-b]pyridazin-3-ylethynyl)-4-Methyl-Benzoic acid

  • Product code: SSC-036778
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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: ＞97%
  • 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 1300690-48-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

1300690-48-5 / 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

Standard CAS: 1300690-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1300690-48-5
Multi CAS
No
Molecular Formula
C16H11N3O2
Molecular Weight
277.280000
Exact Mass
277.085127
SMILES
CC1=C(C=C(C=C1)C(=O)O)C#CC2=CN=C3N2N=CC=C3
InChI
InChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)
InChIKey
SCMPXDBRMCTALZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.11
TPSA
67.49

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.9

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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