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CAS 21606-04-2 2-(Methoxycarbonyl)-6-nitrobenzoic Acid molecular structure lightbox
CAS RN: 21606-04-2

2-(Methoxycarbonyl)-6-nitrobenzoic Acid

  • Product code: SSC-103548
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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: 1g, 5g, 10g, 25g, 100g
  • 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 21606-04-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

21606-04-2 / 2-methoxycarbonyl-6-nitrobenzoic acid

Standard CAS: 21606-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21606-04-2
Multi CAS
No
Molecular Formula
C9H7NO6
Molecular Weight
225.150000
Exact Mass
225.027337
SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey
DJMQLZPEBHSABD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.4
TPSA
106.74

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.33

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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