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CAS 220514-28-3 Methyl 5-Bromo-2-methyl-3-nitrobenzoate molecular structure lightbox
CAS RN: 220514-28-3

Methyl 5-Bromo-2-methyl-3-nitrobenzoate

  • Product code: SSC-106098
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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: 1
  • 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 220514-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

220514-28-3 / methyl 5-bromo-2-methyl-3-nitrobenzoate

Standard CAS: 220514-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220514-28-3
Multi CAS
No
Molecular Formula
C9H8BrNO4
Molecular Weight
274.070000
Exact Mass
272.963670
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)OC
InChI
InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
InChIKey
UPBDNPCJIJAMPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.87
TPSA
69.44

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-2.65

Drug-likeness / Medicinal Chemistry

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

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