CAS RN: 162050-43-3
DL-3-(3′-Hydroxy)Butylphthalide
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250825 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS162050-43-3
- Purity/Analytical Methods: >99.0%
162050-43-3 / 3-(3-hydroxybutyl)-3H-2-benzofuran-1-one
Basic Information
CAS
162050-43-3
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CC(CCC1C2=CC=CC=C2C(=O)O1)O
InChI
InChI=1S/C12H14O3/c1-8(13)6-7-11-9-4-2-3-5-10(9)12(14)15-11/h2-5,8,11,13H,6-7H2,1H3
InChIKey
BOPXPQRBGFXGQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.51
TPSA
46.53
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
1.5
Consensus LogP
1.79
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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