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CAS 473537-38-1 4-(Boc-amino)-2-fluoro-5-nitrobenzonitrile molecular structure lightbox
CAS RN: 473537-38-1

4-(Boc-amino)-2-fluoro-5-nitrobenzonitrile

  • Product code: SSC-154254
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 0.25g, 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 473537-38-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Hong Kong Inquiry
5g ≥97% 4 In Stock Shenzhen Inquiry
10g ≥97% 2 In Stock Beijing Inquiry
0.25g ≥97% 1 In Stock Hong Kong Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry

473537-38-1 / tert-butyl N-(4-cyano-5-fluoro-2-nitrophenyl)carbamate

Standard CAS: 473537-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
473537-38-1
Multi CAS
No
Molecular Formula
C12FH12N3O4
Molecular Weight
281.240000
Exact Mass
281.081184
InChI
InChI=1S/C12H12FN3O4/c1-12(2,3)20-11(17)15-9-5-8(13)7(6-14)4-10(9)16(18)19/h4-5H,1-3H3,(H,15,17)
InChIKey
UZERPUAWQOHXES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.63
TPSA
105.26

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
2.7
Consensus LogP
2.75
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.34

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
1.5

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