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CAS 40258-72-8 METHYL 3-BROMO-4-HYDROXY-5-NITROBENZENECARBOXYLATE molecular structure lightbox
CAS RN: 40258-72-8

METHYL 3-BROMO-4-HYDROXY-5-NITROBENZENECARBOXYLATE

  • Product code: SSC-148341
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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, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 40258-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 3 In Stock Shenzhen Inquiry
1g >97% 3 In Stock Beijing Inquiry
5g >97% 2 In Stock Hong Kong Inquiry
10g >97% 2 In Stock Hong Kong Inquiry
25g >97% 2 In Stock Shanghai Inquiry

40258-72-8 / methyl 3-bromo-4-hydroxy-5-nitrobenzoate

Standard CAS: 40258-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40258-72-8
Multi CAS
No
Molecular Formula
BC8H6O5Rn
Molecular Weight
276.040000
Exact Mass
274.942930
InChI
InChI=1S/C8H6BrNO5/c1-15-8(12)4-2-5(9)7(11)6(3-4)10(13)14/h2-3,11H,1H3
InChIKey
QVNQBMGIVJNPJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.8
TPSA
89.67

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
2.5
Consensus LogP
2
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-3.09

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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