![CAS 108128-21-8 Methyl H-pyrrolo[1,2-b]pyridazine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108128-21-8.gif)
CAS RN: 108128-21-8
Methyl H-pyrrolo[1,2-b]pyridazine-6-carboxylate
- Product code: SSC-009384
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 1g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
108128-21-8 / methyl pyrrolo[1,2-b]pyridazine-6-carboxylate
Methyl pyrrolo[1,2-b]pyridazine-6-carboxylate | MFCD12924819 | methyl H-pyrrolo[1,2-b]pyridazine-6-carboxylate
Basic Information
CAS
108128-21-8
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC(=O)C1=CN2C(=C1)C=CC=N2
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-5-8-3-2-4-10-11(8)6-7/h2-6H,1H3
InChIKey
OOAZSPKQGPIJHE-UHFFFAOYSA-N
Synonyms
Methyl pyrrolo[1,2-b]pyridazine-6-carboxylate
MFCD12924819
methyl H-pyrrolo[1,2-b]pyridazine-6-carboxylate
Methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SCHEMBL17331592
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.53
TPSA
43.6
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
0.9
Consensus LogP
1
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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
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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