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CAS 579514-75-3 Benzoic acid, 4-fluoro-3-nitro-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 579514-75-3

Benzoic acid, 4-fluoro-3-nitro-, 1,1-diMethylethyl ester

  • Product code: SSC-166153
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 579514-75-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

579514-75-3 / tert-butyl 4-fluoro-3-nitrobenzoate

Standard CAS: 579514-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
579514-75-3
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)7-4-5-8(12)9(6-7)13(15)16/h4-6H,1-3H3
InChIKey
QWDYAIDDFCNTKJ-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
2.7
Consensus LogP
2.59
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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