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CAS 39585-32-5 4-NITROHOMOPHTHALIC ACID molecular structure lightbox
CAS RN: 39585-32-5

4-NITROHOMOPHTHALIC ACID

  • Product code: SSC-147273
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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: 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 39585-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry

39585-32-5 / 2-(carboxymethyl)-4-nitrobenzoic acid

Standard CAS: 39585-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39585-32-5
Multi CAS
No
Molecular Formula
C9H7NO6
Molecular Weight
225.150000
Exact Mass
225.027337
InChI
InChI=1S/C9H7NO6/c11-8(12)4-5-3-6(10(15)16)1-2-7(5)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
CKXXWBQEZGLFMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.4
TPSA
117.74

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-3.44

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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