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CAS 1523617-98-2 tert-Butyl 2-cyanopiperazine-1-carboxylate heMioxalate molecular structure lightbox
CAS RN: 1523617-98-2

tert-Butyl 2-cyanopiperazine-1-carboxylate heMioxalate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1523617-98-2
  • Purity/Analytical Methods: >99.0%
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1523617-98-2 / bis(tert-butyl 2-cyanopiperazine-1-carboxylate);oxalic acid

Standard CAS: 1523617-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1523617-98-2
Multi CAS
No
Molecular Formula
C22H36N6O8
Molecular Weight
512.600000
Exact Mass
512.259462
SMILES
CC(C)(C)OC(=O)N1CCNCC1C#N.CC(C)(C)OC(=O)N1CCNCC1C#N.C(=O)(C(=O)O)O
InChI
InChI=1S/2C10H17N3O2.C2H2O4/c2*1-10(2,3)15-9(14)13-5-4-12-7-8(13)6-11;3-1(4)2(5)6/h2*8,12H,4-5,7H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
AOFXCSGQRJPFEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
125.69
TPSA
205.32

LogP / Solubility

WLOGP
0.59
MLOGP
0.56
XLogP3
0.59
Consensus LogP
0.58
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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