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CAS 156335-31-8 1,4-dihydro-1-Methyl-4-oxopyrrolo[1,2-b]pyridazine-3-carboxylic acid molecular structure lightbox
CAS RN: 156335-31-8

1,4-dihydro-1-Methyl-4-oxopyrrolo[1,2-b]pyridazine-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251111 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS156335-31-8
  • Purity/Analytical Methods: >99.0%
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156335-31-8 / 1-methyl-4-oxopyrrolo[1,2-b]pyridazine-3-carboxylic acid

Standard CAS: 156335-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156335-31-8
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
SMILES
CN1C=C(C(=O)C2=CC=CN21)C(=O)O
InChI
InChI=1S/C9H8N2O3/c1-10-5-6(9(13)14)8(12)7-3-2-4-11(7)10/h2-5H,1H3,(H,13,14)
InChIKey
UYDRBLJSDGPBJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.6
TPSA
63.71

LogP / Solubility

WLOGP
0.34
MLOGP
0.29
XLogP3
1.5
Consensus LogP
0.71
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
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)
-3.65

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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