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CAS 21991-39-9 3-Methyl-1H-iMidazo[4,5-b]pyridin-2(3H)-one molecular structure lightbox
CAS RN: 21991-39-9

3-Methyl-1H-iMidazo[4,5-b]pyridin-2(3H)-one

  • Product code: SSC-105781
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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: 1g
  • 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 21991-39-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

21991-39-9 / 3-methyl-1H-imidazo[4,5-b]pyridin-2-one

Standard CAS: 21991-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21991-39-9
Multi CAS
No
Molecular Formula
C7H7N3O
Molecular Weight
149.150000
Exact Mass
149.058912
SMILES
CN1C2=C(C=CC=N2)NC1=O
InChI
InChI=1S/C7H7N3O/c1-10-6-5(9-7(10)11)3-2-4-8-6/h2-4H,1H3,(H,9,11)
InChIKey
UNTZTFGDFVDERP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.33
TPSA
50.68

LogP / Solubility

WLOGP
0.26
MLOGP
0.22
Consensus LogP
0.16
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-3.44

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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