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CAS 509073-62-5 TERT-BUTYL 4-(4-NITROBENZOYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE molecular structure lightbox
CAS RN: 509073-62-5

TERT-BUTYL 4-(4-NITROBENZOYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE

Product Availability

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260411 100mg In stock Shanghai Inquiry
Batchno.20250311 1g Out of stock Inquiry
Batchno.20260618 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250702 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20250309 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS509073-62-5
  • Purity/Analytical Methods: >99.0%
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509073-62-5 / tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate

Standard CAS: 509073-62-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
509073-62-5
Multi CAS
No
Molecular Formula
C16H21N3O5
Molecular Weight
335.350000
Exact Mass
335.148121
InChI
InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
InChIKey
XHGPWZQBCGONPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
86.81
TPSA
92.99

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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