CAS RN: 17321-38-9
3-Iodo-6-isopropoxypyridazine
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS17321-38-9
- Purity/Analytical Methods: >99.0%
17321-38-9 / 3-iodo-6-propan-2-yloxypyridazine
Basic Information
CAS
17321-38-9
Multi CAS
No
Molecular Formula
C7H9IN2O
Molecular Weight
264.060000
Exact Mass
263.975960
SMILES
CC(C)OC1=NN=C(C=C1)I
InChI
InChI=1S/C7H9IN2O/c1-5(2)11-7-4-3-6(8)9-10-7/h3-5H,1-2H3
InChIKey
WRVGORYBTBABIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.51
TPSA
35.01
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-3
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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