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CAS 5337-09-7 METHYL 2-BROMO-3-NITROBENZOATE molecular structure lightbox
CAS RN: 5337-09-7

METHYL 2-BROMO-3-NITROBENZOATE

  • Product code: SSC-160685
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5337-09-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

5337-09-7 / methyl 2-bromo-3-nitrobenzoate

Standard CAS: 5337-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5337-09-7
Multi CAS
No
Molecular Formula
BC8H6O4Rn
Molecular Weight
260.040000
Exact Mass
258.948020
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3
InChIKey
YUWPKYJCYRFBJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.14
TPSA
69.44

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.4
Consensus LogP
2.14
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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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