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CAS 254100-95-3 TERT-BUTYL-N-SUCCINIMIDYL N N’-ETHYLENE- molecular structure lightbox
CAS RN: 254100-95-3

TERT-BUTYL-N-SUCCINIMIDYL N N’-ETHYLENE-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250921 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS254100-95-3
  • Purity/Analytical Methods: >99.0%
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254100-95-3 / tert-butyl N-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethyl]carbamate

Standard CAS: 254100-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
254100-95-3
Multi CAS
No
Molecular Formula
C12H19N3O6
Molecular Weight
301.300000
Exact Mass
301.127385
SMILES
CC(C)(C)OC(=O)NCCNC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C12H19N3O6/c1-12(2,3)20-10(18)13-6-7-14-11(19)21-15-8(16)4-5-9(15)17/h4-7H2,1-3H3,(H,13,18)(H,14,19)
InChIKey
HVKKRGVDVXAZJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
69.81
TPSA
114.04

LogP / Solubility

WLOGP
0.3
MLOGP
0.28
XLogP3
-0.2
Consensus LogP
0.13
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.34

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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