CAS RN: 927676-52-6
tert-Butyl 4-(4-Methylpiperazin-1-yl)benzylcarbaMate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251125 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS927676-52-6
- Purity/Analytical Methods: >99.0%
927676-52-6 / tert-butyl N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]carbamate
Basic Information
CAS
927676-52-6
Multi CAS
No
Molecular Formula
C17H27N3O2
Molecular Weight
305.400000
Exact Mass
305.210327
InChI
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)18-13-14-5-7-15(8-6-14)20-11-9-19(4)10-12-20/h5-8H,9-13H2,1-4H3,(H,18,21)
InChIKey
GNPWLFHOGGEZQW-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
89.23
TPSA
44.81
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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