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CAS 90817-87-1 5,6,7-TRIMETHYL-2,6-DIHYDRO-1H-PYRROLO[3,4-D]PYRIDAZIN-1-ONE molecular structure lightbox
CAS RN: 90817-87-1

5,6,7-TRIMETHYL-2,6-DIHYDRO-1H-PYRROLO[3,4-D]PYRIDAZIN-1-ONE

  • Product code: SSC-203465
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 90817-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

90817-87-1 / 5,6,7-trimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one

Standard CAS: 90817-87-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90817-87-1
Multi CAS
Yes
Molecular Formula
C9H11N3O
Molecular Weight
177.200000
Exact Mass
177.090212
InChI
InChI=1S/C9H11N3O/c1-5-7-4-10-11-9(13)8(7)6(2)12(5)3/h4H,1-3H3,(H,11,13)
InChIKey
YHMCEAGPNVSJHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.81
TPSA
50.68

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
0.2
Consensus LogP
0.62
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.18

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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