CAS RN: 2829-46-1
3-Cyano-7-hydroxy-4-methylcoumarin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250727 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: LINC920889
2829-46-1 / 7-hydroxy-4-methyl-2-oxochromene-3-carbonitrile
Basic Information
CAS
2829-46-1
Multi CAS
No
Molecular Formula
C11H7NO3
Molecular Weight
201.180000
Exact Mass
201.042593
InChI
InChI=1S/C11H7NO3/c1-6-8-3-2-7(13)4-10(8)15-11(14)9(6)5-12/h2-4,13H,1H3
InChIKey
GLGBPOSQDAZSIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.6
TPSA
74.23
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.4
Consensus LogP
1.52
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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