CAS RN: 50276-98-7
3,4-Dihydro-1-oxo-1H-2-benzopyran-5-carbaldehyde
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260124 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS50276-98-7
- Purity/Analytical Methods: >99.0%
50276-98-7 / 1-oxo-3,4-dihydroisochromene-5-carbaldehyde
Basic Information
CAS
50276-98-7
Multi CAS
Yes
Molecular Formula
C10H8O3
Molecular Weight
176.170000
Exact Mass
176.047344
InChI
InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
InChIKey
TUADBWMDDLWUME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.82
TPSA
43.37
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
1.3
Consensus LogP
1.19
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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