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CAS 942271-60-5 4-Fluoro-2-Nitro-Benzoic Acid Tert-Butyl Ester molecular structure lightbox
CAS RN: 942271-60-5

4-Fluoro-2-Nitro-Benzoic Acid Tert-Butyl Ester

  • Product code: SSC-208854
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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: 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 942271-60-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

942271-60-5 / tert-butyl 4-fluoro-2-nitrobenzoate

Standard CAS: 942271-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
942271-60-5
Multi CAS
No
Molecular Formula
C11FH12NO4
Molecular Weight
241.220000
Exact Mass
241.075036
InChI
InChI=1S/C11H12FNO4/c1-11(2,3)17-10(14)8-5-4-7(12)6-9(8)13(15)16/h4-6H,1-3H3
InChIKey
JLGPJOUWLXCECT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.22
TPSA
69.44

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

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

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