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CAS 59719-78-7 4-TERT-BUTYL-3-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 59719-78-7

4-TERT-BUTYL-3-NITROBENZOIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250219 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-168252
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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: ＞97%
  • 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 59719-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

59719-78-7 / 4-tert-butyl-3-nitrobenzoic acid

Standard CAS: 59719-78-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59719-78-7
Multi CAS
Yes
Molecular Formula
C11H13NO4
Molecular Weight
223.220000
Exact Mass
223.084458
InChI
InChI=1S/C11H13NO4/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)
InChIKey
QIHHYQWNYKOHEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.76
TPSA
80.44

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.59
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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