![CAS 757966-64-6 1H,2H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/757966-64-6.gif)
CAS RN: 757966-64-6
1H,2H,3H,4H,5H-pyrido[2,3-b][1,4]diazepin-2-one
- Product code: SSC-185227
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, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- 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.
757966-64-6 / 1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
Basic Information
CAS
757966-64-6
Multi CAS
No
Molecular Formula
C8H9N3O
Molecular Weight
163.180000
Exact Mass
163.074562
InChI
InChI=1S/C8H9N3O/c12-7-3-5-10-8-6(11-7)2-1-4-9-8/h1-2,4H,3,5H2,(H,9,10)(H,11,12)
InChIKey
FTJBUDNRWYUVDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.97
TPSA
54.02
LogP / Solubility
WLOGP
0.84
MLOGP
0.73
XLogP3
0.1
Consensus LogP
0.56
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-3.12
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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