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CAS 159417-94-4 tert-butyl 4-amino-3-nitrophenethylcarbamate molecular structure lightbox
CAS RN: 159417-94-4

tert-butyl 4-amino-3-nitrophenethylcarbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS159417-94-4
  • Purity/Analytical Methods: >99.0%
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159417-94-4 / tert-butyl N-[2-(4-amino-3-nitrophenyl)ethyl]carbamate

Standard CAS: 159417-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159417-94-4
Multi CAS
No
Molecular Formula
C13H19N3O4
Molecular Weight
281.310000
Exact Mass
281.137556
SMILES
CC(C)(C)OC(=O)NCCC1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(17)15-7-6-9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKey
TZHWNHRCDXWGSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.45
TPSA
107.49

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.6
Consensus LogP
2.27
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.84

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
1.5

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