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CAS RN: 1190317-09-9
2-Oxo-2H-pyrrolo[2,3-b]pyridine-6-carbonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260127 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1190317-09-9
- Purity/Analytical Methods: >99.0%
1190317-09-9 / 2-oxo-1,3-dihydropyrrolo[2,3-b]pyridine-6-carbonitrile
2-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile | 1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile, 2,3-dihydro-2-oxo- | MFCD12962954
Basic Information
CAS
1190317-09-9
Multi CAS
Yes
Molecular Formula
C8H5N3O
Molecular Weight
159.140000
Exact Mass
159.043262
SMILES
C1C2=C(NC1=O)N=C(C=C2)C#N
InChI
InChI=1S/C8H5N3O/c9-4-6-2-1-5-3-7(12)11-8(5)10-6/h1-2H,3H2,(H,10,11,12)
InChIKey
IIXUXTXVHOVQCP-UHFFFAOYSA-N
Synonyms
2-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile, 2,3-dihydro-2-oxo-
MFCD12962954
2-oxo-1,3-dihydropyrrolo[2,3-b]pyridine-6-carbonitrile
2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-6-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.29
TPSA
65.78
LogP / Solubility
WLOGP
0.45
MLOGP
0.39
XLogP3
0.1
Consensus LogP
0.31
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
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)
-3.37
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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