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CAS 1289387-23-0 1-(6-Chloro-pyridazin-3-yl)-azetidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1289387-23-0

1-(6-Chloro-pyridazin-3-yl)-azetidine-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260608 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1289387-23-0
  • Purity/Analytical Methods: >99.0%
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1289387-23-0 / 1-(6-chloropyridazin-3-yl)azetidine-3-carboxylic acid

Standard CAS: 1289387-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1289387-23-0
Multi CAS
No
Molecular Formula
C8H8ClN3O2
Molecular Weight
213.620000
Exact Mass
213.030504
SMILES
C1C(CN1C2=NN=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C8H8ClN3O2/c9-6-1-2-7(11-10-6)12-3-5(4-12)8(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
JTQJFSMZIGBLBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.38
TPSA
66.32

LogP / Solubility

WLOGP
0.65
MLOGP
0.57
XLogP3
0.6
Consensus LogP
0.61
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-3.56

Drug-likeness / Medicinal Chemistry

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

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