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CAS 474020-88-7 tert-butyl methyl-(4-nitrophenyl)carbamate molecular structure lightbox
CAS RN: 474020-88-7

tert-butyl methyl-(4-nitrophenyl)carbamate

  • Product code: SSC-154344
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 474020-88-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Shanghai Inquiry

474020-88-7 / tert-butyl N-methyl-N-(4-nitrophenyl)carbamate

Standard CAS: 474020-88-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
474020-88-7
Multi CAS
Yes
Molecular Formula
C12H16N2O4
Molecular Weight
252.270000
Exact Mass
252.111007
InChI
InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)13(4)9-5-7-10(8-6-9)14(16)17/h5-8H,1-4H3
InChIKey
FKIOMBZTRAZEBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.73
TPSA
72.68

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.3
Consensus LogP
2.63
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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