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CAS 88071-91-4 Methyl 5-bromomethyl-2-nitro-benzoate molecular structure lightbox
CAS RN: 88071-91-4

Methyl 5-bromomethyl-2-nitro-benzoate

  • Product code: SSC-198517
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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, 0.1g, 1g, 5g, 10g, 25g
  • Available purity: >95%
  • 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 88071-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Hong Kong Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry

88071-91-4 / methyl 5-(bromomethyl)-2-nitrobenzoate

Standard CAS: 88071-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88071-91-4
Multi CAS
No
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)7-4-6(5-10)2-3-8(7)11(13)14/h2-4H,5H2,1H3
InChIKey
AJAFGSCUXQKJRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.07
TPSA
69.44

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.78

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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