CAS RN: 89581-61-3
CHEMBRDG-BB 4000145
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250508 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS89581-61-3
- Purity/Analytical Methods: >99.0%
89581-61-3 / 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid
Basic Information
CAS
89581-61-3
Multi CAS
No
Molecular Formula
C6H5CLN2O3
Molecular Weight
188.570000
Exact Mass
187.998870
InChI
InChI=1S/C6H5ClN2O3/c7-4-1-2-5(10)9(8-4)3-6(11)12/h1-2H,3H2,(H,11,12)
InChIKey
NJHHVYWIVRTAAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.14
TPSA
72.19
LogP / Solubility
WLOGP
-0.02
MLOGP
-0.02
XLogP3
0.1
Consensus LogP
0.02
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.88
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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