CAS RN: 20871-32-3
Butylphthalide impurity
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.20250223 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS20871-32-3
- Purity/Analytical Methods: >99.0%
20871-32-3 / 3-butyl-3-hydroxy-2H-isoindol-1-one
Basic Information
CAS
20871-32-3
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CCCCC1(C2=CC=CC=C2C(=O)N1)O
InChI
InChI=1S/C12H15NO2/c1-2-3-8-12(15)10-7-5-4-6-9(10)11(14)13-12/h4-7,15H,2-3,8H2,1H3,(H,13,14)
InChIKey
IRGFMBXWPHRCFP-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
2
H-bond donors
2
Molar refractivity
57.33
TPSA
49.33
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
OseltaMivir Acid Methyl Ester
- CAS RN: 208720-71-2
- Product Code: starshine_CAS208720-71-2
- Purity/Analytical method: >99.0%
-
-
-
-
-
AC-DL-PHE-BETA-NAPHTHYL ESTER
- CAS RN: 20874-31-1
- Product Code: starshine_CAS20874-31-1
- Purity/Analytical method: >99.0%
