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CAS 20587-30-8 Methyl 5-Methyl-2-Nitrobenzoate molecular structure lightbox
CAS RN: 20587-30-8

Methyl 5-Methyl-2-Nitrobenzoate

  • Product code: SSC-096967
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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: 10g, 25g, 5g, 100g, 500g
  • Available purity: >97%
  • 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 20587-30-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >97% 3 In Stock Shanghai Inquiry
25g >97% 2 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
100g >97% 0 Out of Stock Beijing Inquiry
500g >97% 0 Out of Stock Shanghai Inquiry

20587-30-8 / methyl 5-methyl-2-nitrobenzoate

Standard CAS: 20587-30-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20587-30-8
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C9H9NO4/c1-6-3-4-8(10(12)13)7(5-6)9(11)14-2/h3-5H,1-2H3
InChIKey
KFOICDVZQKFCGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.17
TPSA
69.44

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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