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CAS 518990-34-6 1H-Indazole,5-ethoxy-3-iodo- molecular structure lightbox
CAS RN: 518990-34-6

1H-Indazole,5-ethoxy-3-iodo-

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Batchno.20250613 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS518990-34-6
  • Purity/Analytical Methods: >99.0%
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518990-34-6 / 5-ethoxy-3-iodo-2H-indazole

Standard CAS: 518990-34-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
518990-34-6
Multi CAS
No
Molecular Formula
C9H9In2O
Molecular Weight
288.080000
Exact Mass
287.975960
InChI
InChI=1S/C9H9IN2O/c1-2-13-6-3-4-8-7(5-6)9(10)12-11-8/h3-5H,2H2,1H3,(H,11,12)
InChIKey
CNQGNIFMJLGNLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.98
TPSA
37.91

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
2.6
Consensus LogP
2.48
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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