![CAS 500013-39-8 TERT-BUTYL 4-[3-(HYDROXYMETHYL)BENZYL]TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/500013-39-8.gif)
CAS RN: 500013-39-8
TERT-BUTYL 4-[3-(HYDROXYMETHYL)BENZYL]TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE
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.20260609 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS500013-39-8
- Purity/Analytical Methods: >99.0%
500013-39-8 / tert-butyl 4-[[3-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate
Basic Information
CAS
500013-39-8
Multi CAS
No
Molecular Formula
C17H26N2O3
Molecular Weight
306.400000
Exact Mass
306.194343
InChI
InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,20H,7-10,12-13H2,1-3H3
InChIKey
SVXAVOKCPICEEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.45
TPSA
53.01
LogP / Solubility
WLOGP
2.23
MLOGP
1.98
XLogP3
1.5
Consensus LogP
1.9
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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