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CAS 59453-47-3 methyl 2-bromo-3-methoxybenzoate molecular structure lightbox
CAS RN: 59453-47-3

methyl 2-bromo-3-methoxybenzoate

  • Product code: SSC-167894
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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: 1g
  • Available purity: ＞97%
  • 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 59453-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

59453-47-3 / methyl 2-bromo-3-methoxybenzoate

Standard CAS: 59453-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59453-47-3
Multi CAS
No
Molecular Formula
C9H9BRO3
Molecular Weight
245.070000
Exact Mass
243.973510
InChI
InChI=1S/C9H9BrO3/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5H,1-2H3
InChIKey
JRMOOUWDJRMZGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.03
TPSA
35.53

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.7
Consensus LogP
2.31
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

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