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CAS 746608-53-7 2-[4-(DIMETHYLAMINO)-3-NITROBENZOYL]BENZOIC ACID molecular structure lightbox
CAS RN: 746608-53-7

2-[4-(DIMETHYLAMINO)-3-NITROBENZOYL]BENZOIC ACID

  • Product code: SSC-184107
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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 746608-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

746608-53-7 / 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid

Standard CAS: 746608-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
746608-53-7
Multi CAS
No
Molecular Formula
C16H14N2O5
Molecular Weight
314.290000
Exact Mass
314.090272
InChI
InChI=1S/C16H14N2O5/c1-17(2)13-8-7-10(9-14(13)18(22)23)15(19)11-5-3-4-6-12(11)16(20)21/h3-9H,1-2H3,(H,20,21)
InChIKey
SXDFWKNQEKZQCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.26
TPSA
100.75

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

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
2.5

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