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CAS 106584-76-3 Isoxazolo[4,5-d]pyridazine, 7-chloro-3-methyl- (9CI) molecular structure lightbox
CAS RN: 106584-76-3

Isoxazolo[4,5-d]pyridazine, 7-chloro-3-methyl- (9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS106584-76-3
  • Purity/Analytical Methods: >99.0%
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106584-76-3 / 7-chloro-3-methyl-[1,2]oxazolo[4,5-d]pyridazine

7-chloro-3-methylisoxazolo[4,5-d]pyridazine | 7-chloro-3-methyl-isoxazolo[4,5-d]pyridazine | Isoxazolo[4,5-d]pyridazine, 7-chloro-3-methyl- (9CI)

Standard CAS: 106584-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106584-76-3
Multi CAS
No
Molecular Formula
C6H4ClN3O
Molecular Weight
169.570000
Exact Mass
169.004290
SMILES
CC1=NOC2=C(N=NC=C12)Cl
InChI
InChI=1S/C6H4ClN3O/c1-3-4-2-8-9-6(7)5(4)11-10-3/h2H,1H3
InChIKey
AUYKEEPXIJZNBL-UHFFFAOYSA-N
Synonyms
7-chloro-3-methylisoxazolo[4,5-d]pyridazine 7-chloro-3-methyl-isoxazolo[4,5-d]pyridazine Isoxazolo[4,5-d]pyridazine, 7-chloro-3-methyl- (9CI) 7-chloro-3-methyl-[1,2]oxazolo[4,5-d]pyridazine MFCD16250008

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
Molar refractivity
39.35
TPSA
51.81

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1
Consensus LogP
1.32
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

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

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